11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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

C130H155BN4 — CID 177074821

About 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 177074821) has the molecular formula C130H155BN4 and a molecular weight of 1784.51 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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: 177074821
• Molecular Formula: C130H155BN4
• Molecular Weight: 1784.51 g/mol
• Exact Mass: 1783.23
• IUPAC Name: 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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)c1ccc(-c2ccc(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)cc2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(-c5c(C(C)(C)C)cc(C(C)(C)C)cc5C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C130H155BN4/c1-118(2,3)82-46-40-78(41-47-82)93-56-44-80(115-99(127(28,29)30)70-88(124(19,20)21)71-100(115)128(31,32)33)64-109(93)134-111-76-91(132-105-60-50-84(120(7,8)9)66-95(105)96-67-85(121(10,11)12)51-61-106(96)132)54-58-103(111)131-104-59-55-92(133-107-62-52-86(122(13,14)15)68-97(107)98-69-87(123(16,17)18)53-63-108(98)133)77-112(104)135(114-75-90(126(25,26)27)74-113(134)117(114)131)110-65-81(45-57-94(110)79-42-48-83(49-43-79)119(4,5)6)116-101(129(34,35)36)72-89(125(22,23)24)73-102(116)130(37,38)39/h40-77H,1-39H3
• InChIKey: CHSFVULEXBXFTI-UHFFFAOYSA-N
• XLogP: 35.50
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1784.51
LogP ≤ 5	35.50
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[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 177074821) is 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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)c1ccc(-c2ccc(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)cc2N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(-c5c(C(C)(C)C)cc(C(C)(C)C)cc5C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 CHSFVULEXBXFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H155BN4/c1-118(2,3)82-46-40-78(41-47-82)93-56-44-80(115-99(127(28,29)30)70-88(124(19,20)21)71-100(115)128(31,32)33)64-109(93)134-111-76-91(132-105-60-50-84(120(7,8)9)66-95(105)96-67-85(121(10,11)12)51-61-106(96)132)54-58-103(111)131-104-59-55-92(133-107-62-52-86(122(13,14)15)68-97(107)98-69-87(123(16,17)18)53-63-108(98)133)77-112(104)135(114-75-90(126(25,26)27)74-113(134)117(114)131)110-65-81(45-57-94(110)79-42-48-83(49-43-79)119(4,5)6)116-101(129(34,35)36)72-89(125(22,23)24)73-102(116)130(37,38)39/h40-77H,1-39H3.

What are the key properties of 11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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-8,14-bis[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 1784.51 g/mol, XLogP of 35.50, 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[2-(4-tert-butylphenyl)-5-(2,4,6-tritert-butylphenyl)phenyl]-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-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 177074821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).