11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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

C146H159BN4 — CID 176873777

About 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 176873777) has the molecular formula C146H159BN4 and a molecular weight of 1980.72 g/mol. Its IUPAC name is 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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: 176873777
• Molecular Formula: C146H159BN4
• Molecular Weight: 1980.72 g/mol
• Exact Mass: 1979.27
• IUPAC Name: 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2CCCCCCCN2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc4N(CCCCCCc4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C146H159BN4/c1-137(2,3)97-63-55-93(56-64-97)114-83-103(143(19,20)21)84-115(94-57-65-98(66-58-94)138(4,5)6)108(114)45-33-29-28-31-43-79-148-132-89-106(150-129-77-71-101(141(13,14)15)81-119(129)120-82-102(142(16,17)18)72-78-130(120)150)73-75-126(132)147-127-76-74-107(151-128-54-42-38-50-113(128)121-91-118-112-49-37-41-53-124(112)146(125(118)92-131(121)151)122-51-39-35-47-110(122)111-48-36-40-52-123(111)146)90-133(127)149(135-88-105(145(25,26)27)87-134(148)136(135)147)80-44-32-30-34-46-109-116(95-59-67-99(68-60-95)139(7,8)9)85-104(144(22,23)24)86-117(109)96-61-69-100(70-62-96)140(10,11)12/h35-42,47-78,81-92H,28-34,43-46,79-80H2,1-27H3
• InChIKey: VAYADWVSRDCPJC-UHFFFAOYSA-N
• XLogP: 37.99
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1980.72
LogP ≤ 5	37.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 176873777) is 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2CCCCCCCN2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc4N(CCCCCCc4c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 VAYADWVSRDCPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H159BN4/c1-137(2,3)97-63-55-93(56-64-97)114-83-103(143(19,20)21)84-115(94-57-65-98(66-58-94)138(4,5)6)108(114)45-33-29-28-31-43-79-148-132-89-106(150-129-77-71-101(141(13,14)15)81-119(129)120-82-102(142(16,17)18)72-78-130(120)150)73-75-126(132)147-127-76-74-107(151-128-54-42-38-50-113(128)121-91-118-112-49-37-41-53-124(112)146(125(118)92-131(121)151)122-51-39-35-47-110(122)111-48-36-40-52-123(111)146)90-133(127)149(135-88-105(145(25,26)27)87-134(148)136(135)147)80-44-32-30-34-46-109-116(95-59-67-99(68-60-95)139(7,8)9)85-104(144(22,23)24)86-117(109)96-61-69-100(70-62-96)140(10,11)12/h35-42,47-78,81-92H,28-34,43-46,79-80H2,1-27H3.

What are the key properties of 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 1980.72 g/mol, XLogP of 37.99, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[7-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]heptyl]-14-[6-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]hexyl]-5-(3,6-ditert-butylcarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 176873777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).