11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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

C133H133BN4 — CID 176873643

About 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 176873643) has the molecular formula C133H133BN4 and a molecular weight of 1798.37 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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: 176873643
• Molecular Formula: C133H133BN4
• Molecular Weight: 1798.37 g/mol
• Exact Mass: 1797.06
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc4N(c4c(-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/C133H133BN4/c1-124(2,3)84-52-44-80(45-53-84)99-70-90(130(19,20)21)71-100(81-46-54-85(55-47-81)125(4,5)6)122(99)137-117-76-93(135-114-66-60-88(128(13,14)15)68-104(114)105-69-89(129(16,17)18)61-67-115(105)135)62-64-111(117)134-112-65-63-94(136-113-43-35-31-39-98(113)106-78-103-97-38-30-34-42-109(97)133(110(103)79-116(106)136)107-40-32-28-36-95(107)96-37-29-33-41-108(96)133)77-118(112)138(120-75-92(132(25,26)27)74-119(137)121(120)134)123-101(82-48-56-86(57-49-82)126(7,8)9)72-91(131(22,23)24)73-102(123)83-50-58-87(59-51-83)127(10,11)12/h28-79H,1-27H3
• InChIKey: BHVKVEWRPJJCFM-UHFFFAOYSA-N
• XLogP: 34.65
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1798.37
LogP ≤ 5	34.65
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 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 176873643) is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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)c2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc7c(cc65)C5(c6ccccc6-c6ccccc65)c5ccccc5-7)cc4N(c4c(-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 BHVKVEWRPJJCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H133BN4/c1-124(2,3)84-52-44-80(45-53-84)99-70-90(130(19,20)21)71-100(81-46-54-85(55-47-81)125(4,5)6)122(99)137-117-76-93(135-114-66-60-88(128(13,14)15)68-104(114)105-69-89(129(16,17)18)61-67-115(105)135)62-64-111(117)134-112-65-63-94(136-113-43-35-31-39-98(113)106-78-103-97-38-30-34-42-109(97)133(110(103)79-116(106)136)107-40-32-28-36-95(107)96-37-29-33-41-108(96)133)77-118(112)138(120-75-92(132(25,26)27)74-119(137)121(120)134)123-101(82-48-56-86(57-49-82)126(7,8)9)72-91(131(22,23)24)73-102(123)83-50-58-87(59-51-83)127(10,11)12/h28-79H,1-27H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 1798.37 g/mol, XLogP of 34.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-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 176873643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).