15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

C82H82BN3OS — CID 163587414

About 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (PubChem CID 163587414) has the molecular formula C82H82BN3OS and a molecular weight of 1168.46 g/mol. Its IUPAC name is 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• PubChem CID: 163587414
• Molecular Formula: C82H82BN3OS
• Molecular Weight: 1168.46 g/mol
• Exact Mass: 1167.63
• IUPAC Name: 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2cc5c(cc2B4c2cc4c(cc2N3c2cccc3oc6ccccc6c23)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C82H82BN3OS/c1-76(2,3)51-33-30-49(31-34-51)50-32-35-62-59(42-50)81(12)36-18-19-37-82(81,13)86(62)52-43-67-75-68(44-52)85(64-25-21-29-72-74(64)54-23-15-17-28-71(54)88-72)66-48-58-56(78(6,7)39-41-80(58,10)11)46-61(66)83(75)60-45-55-57(79(8,9)40-38-77(55,4)5)47-65(60)84(67)63-24-20-27-70-73(63)53-22-14-16-26-69(53)87-70/h14-17,20-35,42-48H,18-19,36-41H2,1-13H3
• InChIKey: GMQFAZQZBNWFHG-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.46
LogP ≤ 5	21.44
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 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The IUPAC name of 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (CID 163587414) is 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

What is the SMILES notation for 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The canonical SMILES for 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2cc5c(cc2B4c2cc4c(cc2N3c2cccc3oc6ccccc6c23)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The InChIKey is GMQFAZQZBNWFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H82BN3OS/c1-76(2,3)51-33-30-49(31-34-51)50-32-35-62-59(42-50)81(12)36-18-19-37-82(81,13)86(62)52-43-67-75-68(44-52)85(64-25-21-29-72-74(64)54-23-15-17-28-71(54)88-72)66-48-58-56(78(6,7)39-41-80(58,10)11)46-61(66)83(75)60-45-55-57(79(8,9)40-38-77(55,4)5)47-65(60)84(67)63-24-20-27-70-73(63)53-22-14-16-26-69(53)87-70/h14-17,20-35,42-48H,18-19,36-41H2,1-13H3.

What are the key properties of 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene has a molecular weight of 1168.46 g/mol, XLogP of 21.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-dibenzofuran-1-yl-18-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is sourced from PubChem (CID 163587414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).