2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole

C378H316B3N5 — CID 159284811

IUPAC2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCC(C)(C)C12CCCCC1(C)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC(C)(C)C1CCC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2C1.CC1(C)CC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1.CC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C.CC1CCC2(C)C(C1)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC1CCC2(C)c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3N(c3ccccc3)C2(C)C1.CC1CCCC2(C)C1c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CCC1CCC2(C)N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1
InChIInChI=1S/C49H43B.C49H43N.C48H41N.C47H39B.C47H39N.C46H37B.2C46H37N/c1-48(2,3)35-27-28-49(4)44(30-35)43-29-34(21-26-45(43)50(49)36-13-6-5-7-14-36)38-22-17-32-20-25-42-40(23-18-33-19-24-41(38)46(32)47(33)42)39-16-10-12-31-11-8-9-15-37(31)39;1-47(2,3)49-30-11-10-29-48(49,4)43-31-35(23-28-44(43)50(49)36-15-6-5-7-16-36)38-24-19-33-22-27-42-40(25-20-34-21-26-41(38)45(33)46(34)42)39-18-12-14-32-13-8-9-17-37(32)39;1-4-31-27-28-48(3)47(2,30-31)43-29-35(21-26-44(43)49(48)36-13-6-5-7-14-36)38-22-17-33-20-25-42-40(23-18-34-19-24-41(38)45(33)46(34)42)39-16-10-12-32-11-8-9-15-37(32)39;1-45(2)28-46(3)41-27-33(21-26-42(41)48(47(46,4)29-45)34-13-6-5-7-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-10-12-30-11-8-9-15-35(30)37;1-30-26-27-46(2)42-28-34(20-25-43(42)48(47(46,3)29-30)35-12-5-4-6-13-35)37-21-16-32-19-24-41-39(22-17-33-18-23-40(37)44(32)45(33)41)38-15-9-11-31-10-7-8-14-36(31)38;1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36;1-29-10-9-27-46(2)45(29)41-28-33(21-26-42(41)47(46)34-13-4-3-5-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-8-12-30-11-6-7-15-35(30)37;1-29-25-26-46(2)42(27-29)41-28-33(19-24-43(41)47(46)34-11-4-3-5-12-34)36-20-15-31-18-23-40-38(21-16-32-17-22-39(36)44(31)45(32)40)37-14-8-10-30-9-6-7-13-35(30)37/h5-26,29,35,44H,27-28,30H2,1-4H3;5-9,12-28,31H,10-11,29-30H2,1-4H3;5-26,29,31H,4,27-28,30H2,1-3H3;5-27H,28-29H2,1-4H3;4-25,28,30H,26-27,29H2,1-3H3;4-25,28,41H,26-27H2,1-3H3;3-8,11-26,28-29,45H,9-10,27H2,1-2H3;3-24,28-29,42H,25-27H2,1-2H3
InChIKeyKZJLTMGFDVUQTE-UHFFFAOYSA-N
MW4961.16 g/mol
LogP101.39
Rot. Bonds25

About 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole

2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole (PubChem CID 159284811) has the molecular formula C378H316B3N5 and a molecular weight of 4961.16 g/mol. Its IUPAC name is 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole.

Molecular Properties

Compound Name2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole
PubChem CID159284811
Molecular FormulaC378H316B3N5
Molecular Weight4961.16 g/mol
Exact Mass4957.52
IUPAC Name2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole
SMILESCC(C)(C)C12CCCCC1(C)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC(C)(C)C1CCC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2C1.CC1(C)CC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1.CC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C.CC1CCC2(C)C(C1)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC1CCC2(C)c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3N(c3ccccc3)C2(C)C1.CC1CCCC2(C)C1c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CCC1CCC2(C)N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1
InChIInChI=1S/C49H43B.C49H43N.C48H41N.C47H39B.C47H39N.C46H37B.2C46H37N/c1-48(2,3)35-27-28-49(4)44(30-35)43-29-34(21-26-45(43)50(49)36-13-6-5-7-14-36)38-22-17-32-20-25-42-40(23-18-33-19-24-41(38)46(32)47(33)42)39-16-10-12-31-11-8-9-15-37(31)39;1-47(2,3)49-30-11-10-29-48(49,4)43-31-35(23-28-44(43)50(49)36-15-6-5-7-16-36)38-24-19-33-22-27-42-40(25-20-34-21-26-41(38)45(33)46(34)42)39-18-12-14-32-13-8-9-17-37(32)39;1-4-31-27-28-48(3)47(2,30-31)43-29-35(21-26-44(43)49(48)36-13-6-5-7-14-36)38-22-17-33-20-25-42-40(23-18-34-19-24-41(38)45(33)46(34)42)39-16-10-12-32-11-8-9-15-37(32)39;1-45(2)28-46(3)41-27-33(21-26-42(41)48(47(46,4)29-45)34-13-6-5-7-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-10-12-30-11-8-9-15-35(30)37;1-30-26-27-46(2)42-28-34(20-25-43(42)48(47(46,3)29-30)35-12-5-4-6-13-35)37-21-16-32-19-24-41-39(22-17-33-18-23-40(37)44(32)45(33)41)38-15-9-11-31-10-7-8-14-36(31)38;1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36;1-29-10-9-27-46(2)45(29)41-28-33(21-26-42(41)47(46)34-13-4-3-5-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-8-12-30-11-6-7-15-35(30)37;1-29-25-26-46(2)42(27-29)41-28-33(19-24-43(41)47(46)34-11-4-3-5-12-34)36-20-15-31-18-23-40-38(21-16-32-17-22-39(36)44(31)45(32)40)37-14-8-10-30-9-6-7-13-35(30)37/h5-26,29,35,44H,27-28,30H2,1-4H3;5-9,12-28,31H,10-11,29-30H2,1-4H3;5-26,29,31H,4,27-28,30H2,1-3H3;5-27H,28-29H2,1-4H3;4-25,28,30H,26-27,29H2,1-3H3;4-25,28,41H,26-27H2,1-3H3;3-8,11-26,28-29,45H,9-10,27H2,1-2H3;3-24,28-29,42H,25-27H2,1-2H3
InChIKeyKZJLTMGFDVUQTE-UHFFFAOYSA-N
XLogP101.39
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms386
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004961.16
LogP ≤ 5101.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The IUPAC name of 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole (CID 159284811) is 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole.
What is the SMILES notation for 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The canonical SMILES for 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole is CC(C)(C)C12CCCCC1(C)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC(C)(C)C1CCC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2C1.CC1(C)CC2(C)B(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1.CC1(C)CCC2c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3B(c3ccccc3)C21C.CC1CCC2(C)C(C1)c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CC1CCC2(C)c3cc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)ccc3N(c3ccccc3)C2(C)C1.CC1CCCC2(C)C1c1cc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)ccc1N2c1ccccc1.CCC1CCC2(C)N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)cc3C2(C)C1.
What is the InChIKey of 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole?
The InChIKey is KZJLTMGFDVUQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43B.C49H43N.C48H41N.C47H39B.C47H39N.C46H37B.2C46H37N/c1-48(2,3)35-27-28-49(4)44(30-35)43-29-34(21-26-45(43)50(49)36-13-6-5-7-14-36)38-22-17-32-20-25-42-40(23-18-33-19-24-41(38)46(32)47(33)42)39-16-10-12-31-11-8-9-15-37(31)39;1-47(2,3)49-30-11-10-29-48(49,4)43-31-35(23-28-44(43)50(49)36-15-6-5-7-16-36)38-24-19-33-22-27-42-40(25-20-34-21-26-41(38)45(33)46(34)42)39-18-12-14-32-13-8-9-17-37(32)39;1-4-31-27-28-48(3)47(2,30-31)43-29-35(21-26-44(43)49(48)36-13-6-5-7-14-36)38-22-17-33-20-25-42-40(23-18-34-19-24-41(38)45(33)46(34)42)39-16-10-12-32-11-8-9-15-37(32)39;1-45(2)28-46(3)41-27-33(21-26-42(41)48(47(46,4)29-45)34-13-6-5-7-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-10-12-30-11-8-9-15-35(30)37;1-30-26-27-46(2)42-28-34(20-25-43(42)48(47(46,3)29-30)35-12-5-4-6-13-35)37-21-16-32-19-24-41-39(22-17-33-18-23-40(37)44(32)45(33)41)38-15-9-11-31-10-7-8-14-36(31)38;1-45(2)27-26-41-40-28-32(20-25-42(40)47(46(41,45)3)33-12-5-4-6-13-33)35-21-16-30-19-24-39-37(22-17-31-18-23-38(35)43(30)44(31)39)36-15-9-11-29-10-7-8-14-34(29)36;1-29-10-9-27-46(2)45(29)41-28-33(21-26-42(41)47(46)34-13-4-3-5-14-34)36-22-17-31-20-25-40-38(23-18-32-19-24-39(36)43(31)44(32)40)37-16-8-12-30-11-6-7-15-35(30)37;1-29-25-26-46(2)42(27-29)41-28-33(19-24-43(41)47(46)34-11-4-3-5-12-34)36-20-15-31-18-23-40-38(21-16-32-17-22-39(36)44(31)45(32)40)37-14-8-10-30-9-6-7-13-35(30)37/h5-26,29,35,44H,27-28,30H2,1-4H3;5-9,12-28,31H,10-11,29-30H2,1-4H3;5-26,29,31H,4,27-28,30H2,1-3H3;5-27H,28-29H2,1-4H3;4-25,28,30H,26-27,29H2,1-3H3;4-25,28,41H,26-27H2,1-3H3;3-8,11-26,28-29,45H,9-10,27H2,1-2H3;3-24,28-29,42H,25-27H2,1-2H3.
What are the key properties of 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole?
2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole has a molecular weight of 4961.16 g/mol, XLogP of 101.39, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,9a-trimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;2,2,3a,8b-tetramethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-1,3-dihydrocyclopenta[b][1]benzoborole;9a-tert-butyl-4a-methyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole;3,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;4,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-2,3,4,4a-tetrahydro-1H-carbazole;3,3,3a-trimethyl-7-(6-naphthalen-1-ylpyren-1-yl)-4-phenyl-2,8b-dihydro-1H-cyclopenta[b][1]benzoborole;8-tert-butyl-5a-methyl-2-(6-naphthalen-1-ylpyren-1-yl)-5-phenyl-7,8,9,9a-tetrahydro-6H-benzo[b][1]benzoborole;3-ethyl-4a,9a-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-phenyl-1,2,3,4-tetrahydrocarbazole is sourced from PubChem (CID 159284811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).