5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C71H78BN3S — CID 163696164

About 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 163696164) has the molecular formula C71H78BN3S and a molecular weight of 1016.30 g/mol. Its IUPAC name is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 163696164
• Molecular Formula: C71H78BN3S
• Molecular Weight: 1016.30 g/mol
• Exact Mass: 1015.60
• IUPAC Name: 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)CC3(C)C
• InChI: InChI=1S/C71H78BN3S/c1-42-32-60-64-61(33-42)74(57-39-51-49(34-43(57)2)66(6,7)30-31-67(51,8)9)58-36-46(75-56-27-22-44(65(3,4)5)35-53(56)70(14)28-18-19-29-71(70,75)15)24-26-54(58)72(64)55-38-50-52(69(12,13)41-68(50,10)11)40-59(55)73(60)45-23-25-48-47-20-16-17-21-62(47)76-63(48)37-45/h16-17,20-27,32-40H,18-19,28-31,41H2,1-15H3
• InChIKey: JXDLCKIXHLWLEV-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.30
LogP ≤ 5	18.10
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 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 163696164) is 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)CC3(C)C.

What is the InChIKey of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is JXDLCKIXHLWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H78BN3S/c1-42-32-60-64-61(33-42)74(57-39-51-49(34-43(57)2)66(6,7)30-31-67(51,8)9)58-36-46(75-56-27-22-44(65(3,4)5)35-53(56)70(14)28-18-19-29-71(70,75)15)24-26-54(58)72(64)55-38-50-52(69(12,13)41-68(50,10)11)40-59(55)73(60)45-23-25-48-47-20-16-17-21-62(47)76-63(48)37-45/h16-17,20-27,32-40H,18-19,28-31,41H2,1-15H3.

What are the key properties of 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1016.30 g/mol, XLogP of 18.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-dibenzothiophen-3-yl-11,18,18,20,20-pentamethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 163696164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).