9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile

C100H70BN7S — CID 168725664

About 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile

9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile (PubChem CID 168725664) has the molecular formula C100H70BN7S and a molecular weight of 1412.59 g/mol. Its IUPAC name is 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile
• PubChem CID: 168725664
• Molecular Formula: C100H70BN7S
• Molecular Weight: 1412.59 g/mol
• Exact Mass: 1411.55
• IUPAC Name: 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc6c(c5)c5c7c(ccc5n6-c5ccccc5)sc5ccccc57)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C100H70BN7S/c1-99(2,3)67-37-46-84(75(55-67)63-22-10-7-11-23-63)107-90-57-70(105-82-31-19-16-28-72(82)73-29-17-20-32-83(73)105)39-41-80(90)101-81-42-40-71(106-86-43-34-61(59-102)50-77(86)78-51-62(60-103)35-44-87(78)106)58-91(81)108(85-47-38-68(100(4,5)6)56-76(85)64-24-12-8-13-25-64)93-54-66(53-92(107)98(93)101)65-36-45-88-79(52-65)96-89(104(88)69-26-14-9-15-27-69)48-49-95-97(96)74-30-18-21-33-94(74)109-95/h7-58H,1-6H3
• InChIKey: WOQRBUAZECZEOP-UHFFFAOYSA-N
• XLogP: 24.77
• TPSA: 68.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1412.59
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile (CID 168725664) is 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccc(C#N)cc6c6cc(C#N)ccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5ccc6c(c5)c5c7c(ccc5n6-c5ccccc5)sc5ccccc57)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile?

The InChIKey is WOQRBUAZECZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H70BN7S/c1-99(2,3)67-37-46-84(75(55-67)63-22-10-7-11-23-63)107-90-57-70(105-82-31-19-16-28-72(82)73-29-17-20-32-83(73)105)39-41-80(90)101-81-42-40-71(106-86-43-34-61(59-102)50-77(86)78-51-62(60-103)35-44-87(78)106)58-91(81)108(85-47-38-68(100(4,5)6)56-76(85)64-24-12-8-13-25-64)93-54-66(53-92(107)98(93)101)65-36-45-88-79(52-65)96-89(104(88)69-26-14-9-15-27-69)48-49-95-97(96)74-30-18-21-33-94(74)109-95/h7-58H,1-6H3.

What are the key properties of 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile?

9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 1412.59 g/mol, XLogP of 24.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8,14-bis(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-11-(14-phenyl-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-nonaen-18-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-nonaen-5-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 168725664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).