11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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

C126H110BN5 — CID 171425408

About 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425408) has the molecular formula C126H110BN5 and a molecular weight of 1705.11 g/mol. Its IUPAC name is 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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: 171425408
• Molecular Formula: C126H110BN5
• Molecular Weight: 1705.11 g/mol
• Exact Mass: 1703.89
• IUPAC Name: 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C126H110BN5/c1-121(2,3)91-45-61-114-102(73-91)103-74-92(122(4,5)6)46-62-115(103)132(114)97-77-118-120-119(78-97)129(94-49-37-84(38-50-94)90-40-54-105-107(72-90)126(13,14)66-64-124(105,9)10)117-76-96(131-112-59-43-87(81-31-23-17-24-32-81)69-100(112)101-70-88(44-60-113(101)131)82-33-25-18-26-34-82)52-56-109(117)127(120)108-55-51-95(75-116(108)128(118)93-47-35-83(36-48-93)89-39-53-104-106(71-89)125(11,12)65-63-123(104,7)8)130-110-57-41-85(79-27-19-15-20-28-79)67-98(110)99-68-86(42-58-111(99)130)80-29-21-16-22-30-80/h15-62,67-78H,63-66H2,1-14H3
• InChIKey: KGCIMDNPAYRFOW-UHFFFAOYSA-N
• XLogP: 32.36
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.11
LogP ≤ 5	32.36
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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425408) is 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc1)c1cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc1N2c1ccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 KGCIMDNPAYRFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H110BN5/c1-121(2,3)91-45-61-114-102(73-91)103-74-92(122(4,5)6)46-62-115(103)132(114)97-77-118-120-119(78-97)129(94-49-37-84(38-50-94)90-40-54-105-107(72-90)126(13,14)66-64-124(105,9)10)117-76-96(131-112-59-43-87(81-31-23-17-24-32-81)69-100(112)101-70-88(44-60-113(101)131)82-33-25-18-26-34-82)52-56-109(117)127(120)108-55-51-95(75-116(108)128(118)93-47-35-83(36-48-93)89-39-53-104-106(71-89)125(11,12)65-63-123(104,7)8)130-110-57-41-85(79-27-19-15-20-28-79)67-98(110)99-68-86(42-58-111(99)130)80-29-21-16-22-30-80/h15-62,67-78H,63-66H2,1-14H3.

What are the key properties of 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 1705.11 g/mol, XLogP of 32.36, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).