11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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

C113H79BN4 — CID 176873542

About 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176873542) has the molecular formula C113H79BN4 and a molecular weight of 1503.71 g/mol. Its IUPAC name is 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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: 176873542
• Molecular Formula: C113H79BN4
• Molecular Weight: 1503.71 g/mol
• Exact Mass: 1502.64
• IUPAC Name: 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C113H79BN4/c1-112(2,3)84-68-107-109-108(69-84)118(111-93(78-44-20-8-21-45-78)66-81(75-38-14-5-15-39-75)67-94(111)79-46-22-9-23-47-79)106-71-86(116-103-59-35-31-55-90(103)96-72-95-87-52-28-32-56-97(87)113(98(95)73-104(96)116,82-48-24-10-25-49-82)83-50-26-11-27-51-83)61-63-100(106)114(109)99-62-60-85(115-101-57-33-29-53-88(101)89-54-30-34-58-102(89)115)70-105(99)117(107)110-91(76-40-16-6-17-41-76)64-80(74-36-12-4-13-37-74)65-92(110)77-42-18-7-19-43-77/h4-73H,1-3H3
• InChIKey: OTWRMIRNWUUJRX-UHFFFAOYSA-N
• XLogP: 27.63
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.71
LogP ≤ 5	27.63
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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176873542) is 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)ccc1B3c1ccc(-n3c4ccccc4c4ccccc43)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 OTWRMIRNWUUJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H79BN4/c1-112(2,3)84-68-107-109-108(69-84)118(111-93(78-44-20-8-21-45-78)66-81(75-38-14-5-15-39-75)67-94(111)79-46-22-9-23-47-79)106-71-86(116-103-59-35-31-55-90(103)96-72-95-87-52-28-32-56-97(87)113(98(95)73-104(96)116,82-48-24-10-25-49-82)83-50-26-11-27-51-83)61-63-100(106)114(109)99-62-60-85(115-101-57-33-29-53-88(101)89-54-30-34-58-102(89)115)70-105(99)117(107)110-91(76-40-16-6-17-41-76)64-80(74-36-12-4-13-37-74)65-92(110)77-42-18-7-19-43-77/h4-73H,1-3H3.

What are the key properties of 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 1503.71 g/mol, XLogP of 27.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-carbazol-9-yl-17-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 176873542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).