11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C79H82BN3 — CID 177109599

IUPAC11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C([2H])([2H])[2H])ccc1N3C1C(C2CC=CCC2)=CC(C(C)(C)C)CC1C1=CCCCC1
InChIInChI=1S/C79H82BN3/c1-51-39-42-70-67(43-51)80-66-41-40-59(81-68-37-25-23-35-60(68)61-36-24-26-38-69(61)81)50-71(66)83(76-64(54-31-19-13-20-32-54)46-57(78(5,6)7)47-65(76)55-33-21-14-22-34-55)73-49-58(79(8,9)10)48-72(74(73)80)82(70)75-62(52-27-15-11-16-28-52)44-56(77(2,3)4)45-63(75)53-29-17-12-18-30-53/h11,13-15,19-26,29,31-44,46-50,52,56,63,75H,12,16-18,27-28,30,45H2,1-10H3/i1D3,23D,24D,25D,26D,35D,36D,37D,38D
InChIKeyABRMKKHHIAFCRH-CCKLQNDBSA-N
MW1095.43 g/mol
LogP19.61
Rot. Bonds8

About 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 177109599) has the molecular formula C79H82BN3 and a molecular weight of 1095.43 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID177109599
Molecular FormulaC79H82BN3
Molecular Weight1095.43 g/mol
Exact Mass1094.73
IUPAC Name11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C([2H])([2H])[2H])ccc1N3C1C(C2CC=CCC2)=CC(C(C)(C)C)CC1C1=CCCCC1
InChIInChI=1S/C79H82BN3/c1-51-39-42-70-67(43-51)80-66-41-40-59(81-68-37-25-23-35-60(68)61-36-24-26-38-69(61)81)50-71(66)83(76-64(54-31-19-13-20-32-54)46-57(78(5,6)7)47-65(76)55-33-21-14-22-34-55)73-49-58(79(8,9)10)48-72(74(73)80)82(70)75-62(52-27-15-11-16-28-52)44-56(77(2,3)4)45-63(75)53-29-17-12-18-30-53/h11,13-15,19-26,29,31-44,46-50,52,56,63,75H,12,16-18,27-28,30,45H2,1-10H3/i1D3,23D,24D,25D,26D,35D,36D,37D,38D
InChIKeyABRMKKHHIAFCRH-CCKLQNDBSA-N
XLogP19.61
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.43
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

10-[9-[11-tert-butyl-14-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-8-(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine
CID 177109023
35-tert-butyl-32-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-38-(4-tert-butyl-2,6-diphenylphenyl)-11,13,17,19,20,27,28,30,40-nonadeuterio-29-(2,3,4,5,6-pentadeuteriophenyl)-6,12,18-triphenyl-9-oxa-22-thia-2,32,38-triaza-15,25-diboraundecacyclo[21.17.1.12,10.125,33.03,8.015,41.016,21.024,39.026,31.014,43.037,42]tritetraconta-1(41),3(8),4,6,10(43),11,13,16(21),17,19,23,26(31),27,29,33,35,37(42),39-octadecaene
CID 177068989
4,11-ditert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177109527
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(2,2-dimethylpropyl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177102812
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167401263
11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171721462
14-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 176620927
11-tert-butyl-8,14-bis[4-tert-butyl-2-[3-(3-tert-butylphenyl)phenyl]-6-phenylphenyl]-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171730473
12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107497
35-tert-butyl-24-(4-tert-butyl-2,6-diphenylphenyl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436682
11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171730392
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(11-phenylindolo[2,3-a]carbazol-12-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 176628104

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 177109599) is 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(C([2H])([2H])[2H])ccc1N3C1C(C2CC=CCC2)=CC(C(C)(C)C)CC1C1=CCCCC1.
What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is ABRMKKHHIAFCRH-CCKLQNDBSA-N. The full InChI is InChI=1S/C79H82BN3/c1-51-39-42-70-67(43-51)80-66-41-40-59(81-68-37-25-23-35-60(68)61-36-24-26-38-69(61)81)50-71(66)83(76-64(54-31-19-13-20-32-54)46-57(78(5,6)7)47-65(76)55-33-21-14-22-34-55)73-49-58(79(8,9)10)48-72(74(73)80)82(70)75-62(52-27-15-11-16-28-52)44-56(77(2,3)4)45-63(75)53-29-17-12-18-30-53/h11,13-15,19-26,29,31-44,46-50,52,56,63,75H,12,16-18,27-28,30,45H2,1-10H3/i1D3,23D,24D,25D,26D,35D,36D,37D,38D.
What are the key properties of 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1095.43 g/mol, XLogP of 19.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8-[4-tert-butyl-6-(cyclohexen-1-yl)-2-cyclohex-3-en-1-ylcyclohex-2-en-1-yl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 177109599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).