11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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

C64H68BN3S — CID 163787696

About 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 163787696) has the molecular formula C64H68BN3S and a molecular weight of 922.15 g/mol. Its IUPAC name is 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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: 163787696
• Molecular Formula: C64H68BN3S
• Molecular Weight: 922.15 g/mol
• Exact Mass: 921.52
• IUPAC Name: 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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: Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N(c1cccc5c1sc1ccccc15)c1ccc(C(C)(C)C)cc1B4c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1)C1(C)CCCCC21C
• InChI: InChI=1S/C64H68BN3S/c1-39-33-40(2)57-53(34-39)68(64(13)32-17-16-31-63(57,64)12)45-37-54-58-55(38-45)67(52-21-18-20-47-46-19-14-15-22-56(46)69-59(47)52)51-30-26-43(62(9,10)11)36-49(51)65(58)48-35-42(61(6,7)8)25-29-50(48)66(54)44-27-23-41(24-28-44)60(3,4)5/h14-15,18-30,33-38H,16-17,31-32H2,1-13H3
• InChIKey: MTYYVRKQLRUMIN-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.15
LogP ≤ 5	16.39
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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 163787696) is 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 Cc1cc(C)c2c(c1)N(c1cc3c4c(c1)N(c1cccc5c1sc1ccccc15)c1ccc(C(C)(C)C)cc1B4c1cc(C(C)(C)C)ccc1N3c1ccc(C(C)(C)C)cc1)C1(C)CCCCC21C.

What is the InChIKey of 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 MTYYVRKQLRUMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H68BN3S/c1-39-33-40(2)57-53(34-39)68(64(13)32-17-16-31-63(57,64)12)45-37-54-58-55(38-45)67(52-21-18-20-47-46-19-14-15-22-56(46)69-59(47)52)51-30-26-43(62(9,10)11)36-49(51)65(58)48-35-42(61(6,7)8)25-29-50(48)66(54)44-27-23-41(24-28-44)60(3,4)5/h14-15,18-30,33-38H,16-17,31-32H2,1-13H3.

What are the key properties of 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 922.15 g/mol, XLogP of 16.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-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 163787696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).