17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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

C61H52BN3OS — CID 163953375

About 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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 163953375) has the molecular formula C61H52BN3OS and a molecular weight of 885.99 g/mol. Its IUPAC name is 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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: 163953375
• Molecular Formula: C61H52BN3OS
• Molecular Weight: 885.99 g/mol
• Exact Mass: 885.39
• IUPAC Name: 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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(c1cccc4sc5ccccc5c14)c1ccc(C(C)(C)C)cc1B3c1ccc(N3c4ccccc4C4(C)CCCCC34C)cc1N2c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C61H52BN3OS/c1-37-33-51-57-52(34-37)64(49-23-15-19-41-40-17-7-11-24-53(40)66-58(41)49)50-36-39(65-46-21-10-9-20-43(46)60(5)31-13-14-32-61(60,65)6)28-29-44(50)62(57)45-35-38(59(2,3)4)27-30-47(45)63(51)48-22-16-26-55-56(48)42-18-8-12-25-54(42)67-55/h7-12,15-30,33-36H,13-14,31-32H2,1-6H3
• InChIKey: SBGRXYXVOUQNTF-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.99
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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 163953375) is 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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(c1cccc4sc5ccccc5c14)c1ccc(C(C)(C)C)cc1B3c1ccc(N3c4ccccc4C4(C)CCCCC34C)cc1N2c1cccc2c1oc1ccccc12.

What is the InChIKey of 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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 SBGRXYXVOUQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52BN3OS/c1-37-33-51-57-52(34-37)64(49-23-15-19-41-40-17-7-11-24-53(40)66-58(41)49)50-36-39(65-46-21-10-9-20-43(46)60(5)31-13-14-32-61(60,65)6)28-29-44(50)62(57)45-35-38(59(2,3)4)27-30-47(45)63(51)48-22-16-26-55-56(48)42-18-8-12-25-54(42)67-55/h7-12,15-30,33-36H,13-14,31-32H2,1-6H3.

What are the key properties of 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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 885.99 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-14-dibenzofuran-4-yl-8-dibenzothiophen-1-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 163953375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).