17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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

C65H62BN3S — CID 163901312

About 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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

17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 163901312) has the molecular formula C65H62BN3S and a molecular weight of 928.11 g/mol. Its IUPAC name is 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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: 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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: 163901312
• Molecular Formula: C65H62BN3S
• Molecular Weight: 928.11 g/mol
• Exact Mass: 927.48
• IUPAC Name: 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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: Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCCCC45C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C65H62BN3S/c1-41-36-57-60-58(37-41)68(55-22-17-21-49-48-20-13-14-23-59(48)70-61(49)55)56-40-47(69-53-32-24-43(42-18-11-10-12-19-42)38-50(53)64(8)34-15-16-35-65(64,69)9)30-31-51(56)66(60)52-39-45(63(5,6)7)27-33-54(52)67(57)46-28-25-44(26-29-46)62(2,3)4/h10-14,17-33,36-40H,15-16,34-35H2,1-9H3
• InChIKey: QKCWALQUFJUQSY-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.11
LogP ≤ 5	16.45
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 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 163901312) is 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCCCC45C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 QKCWALQUFJUQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62BN3S/c1-41-36-57-60-58(37-41)68(55-22-17-21-49-48-20-13-14-23-59(48)70-61(49)55)56-40-47(69-53-32-24-43(42-18-11-10-12-19-42)38-50(53)64(8)34-15-16-35-65(64,69)9)30-31-51(56)66(60)52-39-45(63(5,6)7)27-33-54(52)67(57)46-28-25-44(26-29-46)62(2,3)4/h10-14,17-33,36-40H,15-16,34-35H2,1-9H3.

What are the key properties of 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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?

17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 928.11 g/mol, XLogP of 16.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-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 163901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).