14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene

C73H80BN3S — CID 159347447

About 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene

14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene (PubChem CID 159347447) has the molecular formula C73H80BN3S and a molecular weight of 1042.34 g/mol. Its IUPAC name is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene
• PubChem CID: 159347447
• Molecular Formula: C73H80BN3S
• Molecular Weight: 1042.34 g/mol
• Exact Mass: 1041.62
• IUPAC Name: 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8sc9ccccc9c8c6)c6cc(N8c9ccccc9C9(C)CCCCC89C)cc3c64)C(C)(C)CC7(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C73H80BN3S/c1-66(2)31-32-67(3,4)51-36-45(25-27-49(51)66)76-59-41-54-52(68(5,6)33-34-69(54,7)8)39-56(59)74-57-40-53-55(71(11,12)43-70(53,9)10)42-60(57)75(44-26-28-64-48(35-44)47-21-15-18-24-63(47)78-64)61-37-46(38-62(76)65(61)74)77-58-23-17-16-22-50(58)72(13)29-19-20-30-73(72,77)14/h15-18,21-28,35-42H,19-20,29-34,43H2,1-14H3
• InChIKey: LGXFXOADRNIVKE-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.34
LogP ≤ 5	18.54
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 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The IUPAC name of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene (CID 159347447) is 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene.

What is the SMILES notation for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The canonical SMILES for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8sc9ccccc9c8c6)c6cc(N8c9ccccc9C9(C)CCCCC89C)cc3c64)C(C)(C)CC7(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

The InChIKey is LGXFXOADRNIVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80BN3S/c1-66(2)31-32-67(3,4)51-36-45(25-27-49(51)66)76-59-41-54-52(68(5,6)33-34-69(54,7)8)39-56(59)74-57-40-53-55(71(11,12)43-70(53,9)10)42-60(57)75(44-26-28-64-48(35-44)47-21-15-18-24-63(47)78-64)61-37-46(38-62(76)65(61)74)77-58-23-17-16-22-50(58)72(13)29-19-20-30-73(72,77)14/h15-18,21-28,35-42H,19-20,29-34,43H2,1-14H3.

What are the key properties of 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene?

14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene has a molecular weight of 1042.34 g/mol, XLogP of 18.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-dibenzothiophen-2-yl-5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12(28),13,15,18,20(25),26-nonaene is sourced from PubChem (CID 159347447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).