11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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

C104H82BN5 — CID 171425634

About 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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

11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 171425634) has the molecular formula C104H82BN5 and a molecular weight of 1412.65 g/mol. Its IUPAC name is 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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: 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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: 171425634
• Molecular Formula: C104H82BN5
• Molecular Weight: 1412.65 g/mol
• Exact Mass: 1411.67
• IUPAC Name: 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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: CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc4c65)cc3)ccc21
• InChI: InChI=1S/C104H82BN5/c1-101(2)63-103(5,6)86-57-71(39-49-84(86)101)67-35-43-73(44-36-67)106-96-59-75(108-92-33-21-17-29-80(92)82-55-69(41-53-94(82)108)65-23-11-9-12-24-65)47-51-88(96)105-89-52-48-76(109-93-34-22-18-30-81(93)83-56-70(42-54-95(83)109)66-25-13-10-14-26-66)60-97(89)107(74-45-37-68(38-46-74)72-40-50-85-87(58-72)104(7,8)64-102(85,3)4)99-62-77(61-98(106)100(99)105)110-90-31-19-15-27-78(90)79-28-16-20-32-91(79)110/h9-62H,63-64H2,1-8H3
• InChIKey: IZGFAMZSRUOOLC-UHFFFAOYSA-N
• XLogP: 25.65
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1412.65
LogP ≤ 5	25.65
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-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 171425634) is 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 CC1(C)CC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CC8(C)C)cc6)c6cc(-n7c8ccccc8c8ccccc87)cc4c65)cc3)ccc21.

What is the InChIKey of 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 IZGFAMZSRUOOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H82BN5/c1-101(2)63-103(5,6)86-57-71(39-49-84(86)101)67-35-43-73(44-36-67)106-96-59-75(108-92-33-21-17-29-80(92)82-55-69(41-53-94(82)108)65-23-11-9-12-24-65)47-51-88(96)105-89-52-48-76(109-93-34-22-18-30-81(93)83-56-70(42-54-95(83)109)66-25-13-10-14-26-66)60-97(89)107(74-45-37-68(38-46-74)72-40-50-85-87(58-72)104(7,8)64-102(85,3)4)99-62-77(61-98(106)100(99)105)110-90-31-19-15-27-78(90)79-28-16-20-32-91(79)110/h9-62H,63-64H2,1-8H3.

What are the key properties of 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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?

11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 1412.65 g/mol, XLogP of 25.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-5,17-bis(3-phenylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)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 171425634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).