11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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

C90H74BN5 — CID 176628082

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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 (PubChem CID 176628082) has the molecular formula C90H74BN5 and a molecular weight of 1236.43 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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
• PubChem CID: 176628082
• Molecular Formula: C90H74BN5
• Molecular Weight: 1236.43 g/mol
• Exact Mass: 1235.60
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccc7c8ccccc8n(-c8ccccc8)c7c65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C90H74BN5/c1-88(2,3)59-41-49-79(71(51-59)57-27-13-10-14-28-57)95-81-55-63(92-75-37-23-19-33-65(75)66-34-20-24-38-76(66)92)43-47-73(81)91-74-48-44-64(94-78-40-26-22-36-68(78)70-46-45-69-67-35-21-25-39-77(67)93(86(69)87(70)94)62-31-17-12-18-32-62)56-82(74)96(84-54-61(90(7,8)9)53-83(95)85(84)91)80-50-42-60(89(4,5)6)52-72(80)58-29-15-11-16-30-58/h10-56H,1-9H3
• InChIKey: ADLKKSSXWQPGRK-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.43
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-carbazol-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?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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 176628082) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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 is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)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-carbazol-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?

The InChIKey is ADLKKSSXWQPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H74BN5/c1-88(2,3)59-41-49-79(71(51-59)57-27-13-10-14-28-57)95-81-55-63(92-75-37-23-19-33-65(75)66-34-20-24-38-76(66)92)43-47-73(81)91-74-48-44-64(94-78-40-26-22-36-68(78)70-46-45-69-67-35-21-25-39-77(67)93(86(69)87(70)94)62-31-17-12-18-32-62)56-82(74)96(84-54-61(90(7,8)9)53-83(95)85(84)91)80-50-42-60(89(4,5)6)52-72(80)58-29-15-11-16-30-58/h10-56H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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 has a molecular weight of 1236.43 g/mol, XLogP of 22.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-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 is sourced from PubChem (CID 176628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).