12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

C87H60BN5S — CID 170671367

IUPAC12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cccc(c42)N3c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C87H60BN5S/c1-87(2,3)60-44-49-77(69(52-60)57-28-11-6-12-29-57)92-78-47-42-58(55-24-7-4-8-25-55)50-70(78)88-71-51-59(43-48-79(71)91(80-39-23-40-81(92)84(80)88)73-35-18-13-30-62(73)56-26-9-5-10-27-56)72-53-61(54-83(89-72)93-75-37-20-14-31-63(75)64-32-15-21-38-76(64)93)90-74-36-19-16-33-65(74)67-45-46-68-66-34-17-22-41-82(66)94-86(68)85(67)90/h4-54H,1-3H3/i14D,15D,20D,21D,31D,32D,37D,38D
InChIKeyHDAHQLHVRJBQBL-FVRGLPBRSA-N
MW1226.40 g/mol
LogP21.69
Rot. Bonds8

About 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170671367) has the molecular formula C87H60BN5S and a molecular weight of 1226.40 g/mol. Its IUPAC name is 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID170671367
Molecular FormulaC87H60BN5S
Molecular Weight1226.40 g/mol
Exact Mass1225.52
IUPAC Name12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cccc(c42)N3c2ccccc2-c2ccccc2)n1
InChIInChI=1S/C87H60BN5S/c1-87(2,3)60-44-49-77(69(52-60)57-28-11-6-12-29-57)92-78-47-42-58(55-24-7-4-8-25-55)50-70(78)88-71-51-59(43-48-79(71)91(80-39-23-40-81(92)84(80)88)73-35-18-13-30-62(73)56-26-9-5-10-27-56)72-53-61(54-83(89-72)93-75-37-20-14-31-63(75)64-32-15-21-38-76(64)93)90-74-36-19-16-33-65(74)67-45-46-68-66-34-17-22-41-82(66)94-86(68)85(67)90/h4-54H,1-3H3/i14D,15D,20D,21D,31D,32D,37D,38D
InChIKeyHDAHQLHVRJBQBL-FVRGLPBRSA-N
XLogP21.69
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.40
LogP ≤ 521.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

17-tert-butyl-14-[6-[11-tert-butyl-18-[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-14-(2,4-diphenylphenyl)-8-(3,5-diphenylphenyl)-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-nonaen-4-yl]-4-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170671351
6-tert-butyl-9-[6-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-2-pyridinyl]carbazole-3-carbonitrile
CID 174169592
24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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 171436567
24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-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 171436678
4,18-bis[1-(4-tert-butylphenyl)carbazol-9-yl]-8,14-bis(2-phenylphenyl)-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 177115108
11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-bis(3,5-diphenylphenyl)-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 169076507
11-tert-butyl-14-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-8-(2,4-diphenylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 176585949
11-tert-butyl-8-dibenzothiophen-4-yl-4-(3,5-ditert-butylphenyl)-14-(2,6-diphenylphenyl)-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 176628210
4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-diphenylphenyl)-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 174292784
18-[6-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-carbazol-9-yl-2-pyridinyl]-11-tert-butyl-4-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 170671464
8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(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 176621168
18,19,20,23,24,25,26-heptadeuterio-35-(2,7-ditert-butylcarbazol-9-yl)-42-(9-phenylcarbazol-4-yl)-32,38-bis(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33,35,37(45),39(44),40,42-henicosaene
CID 171436218

Frequently Asked Questions

What is the IUPAC name of 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (CID 170671367) is 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cccc(c42)N3c2ccccc2-c2ccccc2)n1.
What is the InChIKey of 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is HDAHQLHVRJBQBL-FVRGLPBRSA-N. The full InChI is InChI=1S/C87H60BN5S/c1-87(2,3)60-44-49-77(69(52-60)57-28-11-6-12-29-57)92-78-47-42-58(55-24-7-4-8-25-55)50-70(78)88-71-51-59(43-48-79(71)91(80-39-23-40-81(92)84(80)88)73-35-18-13-30-62(73)56-26-9-5-10-27-56)72-53-61(54-83(89-72)93-75-37-20-14-31-63(75)64-32-15-21-38-76(64)93)90-74-36-19-16-33-65(74)67-45-46-68-66-34-17-22-41-82(66)94-86(68)85(67)90/h4-54H,1-3H3/i14D,15D,20D,21D,31D,32D,37D,38D.
What are the key properties of 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1226.40 g/mol, XLogP of 21.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[14-(4-tert-butyl-2-phenylphenyl)-18-phenyl-8-(2-phenylphenyl)-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-4-yl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170671367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).