6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole

C118H89BN6Se2 — CID 176720536

About 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole

6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole (PubChem CID 176720536) has the molecular formula C118H89BN6Se2 and a molecular weight of 1779.91 g/mol. Its IUPAC name is 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole.

Molecular Properties

• Compound Name: 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole
• PubChem CID: 176720536
• Molecular Formula: C118H89BN6Se2
• Molecular Weight: 1779.91 g/mol
• Exact Mass: 1780.68
• IUPAC Name: 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole
• SMILES: [2H]c1c([2H])c(-n2c3[se]c4c([2H])c([2H])c(-n5c6ccccc6c6ccccc65)c([2H])c4c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5[se]c6c([2H])c([2H])c(-n7c8ccccc8c8ccccc87)c([2H])c6c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C118H89BN6Se2/c1-116(2,3)76-62-89(72-34-14-10-15-35-72)112(90(63-76)73-36-16-11-17-37-73)124-103-70-81(122-101-52-32-26-46-87(101)109-93-68-79(56-60-107(93)126-114(109)122)120-97-48-28-22-42-83(97)84-43-23-29-49-98(84)120)54-58-95(103)119-96-59-55-82(123-102-53-33-27-47-88(102)110-94-69-80(57-61-108(94)127-115(110)123)121-99-50-30-24-44-85(99)86-45-25-31-51-100(86)121)71-104(96)125(106-67-78(118(7,8)9)66-105(124)111(106)119)113-91(74-38-18-12-19-39-74)64-77(117(4,5)6)65-92(113)75-40-20-13-21-41-75/h10-71H,1-9H3/i26D,27D,32D,33D,46D,47D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,68D,69D,70D,71D
• InChIKey: JRPCBGTVGNRNAB-SBSMOCFMSA-N
• XLogP: 29.14
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1779.91
LogP ≤ 5	29.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole?

The IUPAC name of 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole (CID 176720536) is 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole.

What is the SMILES notation for 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole?

The canonical SMILES for 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole is [2H]c1c([2H])c(-n2c3[se]c4c([2H])c([2H])c(-n5c6ccccc6c6ccccc65)c([2H])c4c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5[se]c6c([2H])c([2H])c(-n7c8ccccc8c8ccccc87)c([2H])c6c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole?

The InChIKey is JRPCBGTVGNRNAB-SBSMOCFMSA-N. The full InChI is InChI=1S/C118H89BN6Se2/c1-116(2,3)76-62-89(72-34-14-10-15-35-72)112(90(63-76)73-36-16-11-17-37-73)124-103-70-81(122-101-52-32-26-46-87(101)109-93-68-79(56-60-107(93)126-114(109)122)120-97-48-28-22-42-83(97)84-43-23-29-49-98(84)120)54-58-95(103)119-96-59-55-82(123-102-53-33-27-47-88(102)110-94-69-80(57-61-108(94)127-115(110)123)121-99-50-30-24-44-85(99)86-45-25-31-51-100(86)121)71-104(96)125(106-67-78(118(7,8)9)66-105(124)111(106)119)113-91(74-38-18-12-19-39-74)64-77(117(4,5)6)65-92(113)75-40-20-13-21-41-75/h10-71H,1-9H3/i26D,27D,32D,33D,46D,47D,52D,53D,54D,55D,56D,57D,58D,59D,60D,61D,68D,69D,70D,71D.

What are the key properties of 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole?

6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole has a molecular weight of 1779.91 g/mol, XLogP of 29.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indol-6-yl)-3,4,6,16,18,19-hexadeuterio-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-nonaen-5-yl]-2-carbazol-9-yl-1,3,4,7,8,9,10-heptadeuterio-[1]benzoselenolo[2,3-b]indole is sourced from PubChem (CID 176720536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).