8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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

C92H93BN4 — CID 174134035

About 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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

8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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 (PubChem CID 174134035) has the molecular formula C92H93BN4 and a molecular weight of 1265.60 g/mol. Its IUPAC name is 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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.

Molecular Properties

• Compound Name: 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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
• PubChem CID: 174134035
• Molecular Formula: C92H93BN4
• Molecular Weight: 1265.60 g/mol
• Exact Mass: 1264.75
• IUPAC Name: 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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
• SMILES: C=CN1c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-c4ccccc4)cc1c32
• InChI: InChI=1S/C92H93BN4/c1-20-94-81-55-67(95-77-45-37-63(89(8,9)10)51-71(77)72-52-64(90(11,12)13)38-46-78(72)95)41-43-75(81)93-76-44-42-68(96-79-47-39-65(91(14,15)16)53-73(79)74-54-66(92(17,18)19)40-48-80(74)96)56-82(76)97(84-50-60(49-83(94)85(84)93)57-25-22-21-23-26-57)86-69(58-29-33-61(34-30-58)87(2,3)4)27-24-28-70(86)59-31-35-62(36-32-59)88(5,6)7/h20-56H,1H2,2-19H3
• InChIKey: JDINRVOLOHGJIG-UHFFFAOYSA-N
• XLogP: 23.56
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.60
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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?

The IUPAC name of 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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 174134035) is 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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.

What is the SMILES notation for 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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?

The canonical SMILES for 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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 is C=CN1c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)c3cc(-c4ccccc4)cc1c32.

What is the InChIKey of 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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?

The InChIKey is JDINRVOLOHGJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H93BN4/c1-20-94-81-55-67(95-77-45-37-63(89(8,9)10)51-71(77)72-52-64(90(11,12)13)38-46-78(72)95)41-43-75(81)93-76-44-42-68(96-79-47-39-65(91(14,15)16)53-73(79)74-54-66(92(17,18)19)40-48-80(74)96)56-82(76)97(84-50-60(49-83(94)85(84)93)57-25-22-21-23-26-57)86-69(58-29-33-61(34-30-58)87(2,3)4)27-24-28-70(86)59-31-35-62(36-32-59)88(5,6)7/h20-56H,1H2,2-19H3.

What are the key properties of 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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?

8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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 has a molecular weight of 1265.60 g/mol, XLogP of 23.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,6-bis(4-tert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-ethenyl-11-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 is sourced from PubChem (CID 174134035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).