18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

C69H78BN3S — CID 167372783

About 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene

18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (PubChem CID 167372783) has the molecular formula C69H78BN3S and a molecular weight of 992.28 g/mol. Its IUPAC name is 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• PubChem CID: 167372783
• Molecular Formula: C69H78BN3S
• Molecular Weight: 992.28 g/mol
• Exact Mass: 991.60
• IUPAC Name: 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N5c7ccccc7C7(C)CCCCC57C)cc2c43)C2(C)CCC6(C)C2)cc1
• InChI: InChI=1S/C69H78BN3S/c1-62(2,3)42-21-24-44(25-22-42)71-55-28-23-43(63(4,5)6)35-53(55)70-59-56(71)37-46(73-54-20-16-15-19-49(54)68(13)29-17-18-30-69(68,73)14)38-57(59)72(45-26-27-48-50(36-45)65(9,10)32-31-64(48,7)8)60-47-39-51-52(40-58(47)74-61(60)70)67(12)34-33-66(51,11)41-67/h15-16,19-28,35-40H,17-18,29-34,41H2,1-14H3
• InChIKey: BZYKHGYCBNGRBE-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.28
LogP ≤ 5	17.38
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 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The IUPAC name of 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene (CID 167372783) is 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene.

What is the SMILES notation for 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The canonical SMILES for 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N5c7ccccc7C7(C)CCCCC57C)cc2c43)C2(C)CCC6(C)C2)cc1.

What is the InChIKey of 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

The InChIKey is BZYKHGYCBNGRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78BN3S/c1-62(2,3)42-21-24-44(25-22-42)71-55-28-23-43(63(4,5)6)35-53(55)70-59-56(71)37-46(73-54-20-16-15-19-49(54)68(13)29-17-18-30-69(68,73)14)38-57(59)72(45-26-27-48-50(36-45)65(9,10)32-31-64(48,7)8)60-47-39-51-52(40-58(47)74-61(60)70)67(12)34-33-66(51,11)41-67/h15-16,19-28,35-40H,17-18,29-34,41H2,1-14H3.

What are the key properties of 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene?

18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene has a molecular weight of 992.28 g/mol, XLogP of 17.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-25-tert-butyl-21-(4-tert-butylphenyl)-7,10-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene is sourced from PubChem (CID 167372783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).