11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

C102H81BN6 — CID 176628178

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176628178) has the molecular formula C102H81BN6 and a molecular weight of 1401.62 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176628178
• Molecular Formula: C102H81BN6
• Molecular Weight: 1401.62 g/mol
• Exact Mass: 1400.66
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C102H81BN6/c1-100(2,3)66-46-56-89(81(58-66)64-30-14-10-15-31-64)108-91-62-71(106-87-44-28-24-40-75(87)79-52-50-77-73-38-22-26-42-85(73)104(96(77)98(79)106)69-34-18-12-19-35-69)48-54-83(91)103-84-55-49-72(107-88-45-29-25-41-76(88)80-53-51-78-74-39-23-27-43-86(74)105(97(78)99(80)107)70-36-20-13-21-37-70)63-92(84)109(94-61-68(102(7,8)9)60-93(108)95(94)103)90-57-47-67(101(4,5)6)59-82(90)65-32-16-11-17-33-65/h10-63H,1-9H3
• InChIKey: CJQHCEIXUPSHIF-UHFFFAOYSA-N
• XLogP: 25.38
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.62
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176628178) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is CJQHCEIXUPSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H81BN6/c1-100(2,3)66-46-56-89(81(58-66)64-30-14-10-15-31-64)108-91-62-71(106-87-44-28-24-40-75(87)79-52-50-77-73-38-22-26-42-85(73)104(96(77)98(79)106)69-34-18-12-19-35-69)48-54-83(91)103-84-55-49-72(107-88-45-29-25-41-76(88)80-53-51-78-74-39-23-27-43-86(74)105(97(78)99(80)107)70-36-20-13-21-37-70)63-92(84)109(94-61-68(102(7,8)9)60-93(108)95(94)103)90-57-47-67(101(4,5)6)59-82(90)65-32-16-11-17-33-65/h10-63H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1401.62 g/mol, XLogP of 25.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176628178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).