11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C94H65BN6 — CID 177115102

About 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177115102) has the molecular formula C94H65BN6 and a molecular weight of 1289.41 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 177115102
• Molecular Formula: C94H65BN6
• Molecular Weight: 1289.41 g/mol
• Exact Mass: 1288.54
• IUPAC Name: 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-n4c5ccccc5c5cccc(-n6c7ccccc7c7ccccc76)c54)ccc1B3c1ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6ccccc65)c43)cc1N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C94H65BN6/c1-94(2,3)62-56-89-91-90(57-62)101(78-43-19-11-33-66(78)61-30-8-5-9-31-61)88-59-64(97-80-45-21-17-39-72(80)74-41-27-51-86(93(74)97)99-83-48-24-14-36-69(83)70-37-15-25-49-84(70)99)53-55-76(88)95(91)75-54-52-63(58-87(75)100(89)77-42-18-10-32-65(77)60-28-6-4-7-29-60)96-79-44-20-16-38-71(79)73-40-26-50-85(92(73)96)98-81-46-22-12-34-67(81)68-35-13-23-47-82(68)98/h4-59H,1-3H3
• InChIKey: DXOOQBQAXKEPPP-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.41
LogP ≤ 5	22.79
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-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177115102) is 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1ccccc1)c1cc(-n4c5ccccc5c5cccc(-n6c7ccccc7c7ccccc76)c54)ccc1B3c1ccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6ccccc65)c43)cc1N2c1ccccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is DXOOQBQAXKEPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H65BN6/c1-94(2,3)62-56-89-91-90(57-62)101(78-43-19-11-33-66(78)61-30-8-5-9-31-61)88-59-64(97-80-45-21-17-39-72(80)74-41-27-51-86(93(74)97)99-83-48-24-14-36-69(83)70-37-15-25-49-84(70)99)53-55-76(88)95(91)75-54-52-63(58-87(75)100(89)77-42-18-10-32-65(77)60-28-6-4-7-29-60)96-79-44-20-16-38-71(79)73-40-26-50-85(92(73)96)98-81-46-22-12-34-67(81)68-35-13-23-47-82(68)98/h4-59H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1289.41 g/mol, XLogP of 22.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(1-carbazol-9-ylcarbazol-9-yl)-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177115102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).