15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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

C81H96BN3 — CID 167392930

About 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 167392930) has the molecular formula C81H96BN3 and a molecular weight of 1122.49 g/mol. Its IUPAC name is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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: 167392930
• Molecular Formula: C81H96BN3
• Molecular Weight: 1122.49 g/mol
• Exact Mass: 1121.77
• IUPAC Name: 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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: CC1(C)Cc2cc3c(cc2C(C)(C)C1)B1c2cc4c(cc2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c21)N3c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C81H96BN3/c1-72(2)47-52-39-67-64(44-58(52)77(11,12)48-72)82-65-45-61-62(76(9,10)37-36-75(61,7)8)46-68(65)84(53-27-29-56-59(40-53)74(5,6)35-34-73(56,3)4)70-43-55(42-69(71(70)82)83(67)54-28-30-57-60(41-54)79(15,16)49-78(57,13)14)85-66-31-26-51(50-24-20-19-21-25-50)38-63(66)80(17)32-22-23-33-81(80,85)18/h19-21,24-31,38-46H,22-23,32-37,47-49H2,1-18H3
• InChIKey: LDHZMTNFZJJKBY-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.49
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 167392930) is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 CC1(C)Cc2cc3c(cc2C(C)(C)C1)B1c2cc4c(cc2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc(c21)N3c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 LDHZMTNFZJJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H96BN3/c1-72(2)47-52-39-67-64(44-58(52)77(11,12)48-72)82-65-45-61-62(76(9,10)37-36-75(61,7)8)46-68(65)84(53-27-29-56-59(40-53)74(5,6)35-34-73(56,3)4)70-43-55(42-69(71(70)82)83(67)54-28-30-57-60(41-54)79(15,16)49-78(57,13)14)85-66-31-26-51(50-24-20-19-21-25-50)38-63(66)80(17)32-22-23-33-81(80,85)18/h19-21,24-31,38-46H,22-23,32-37,47-49H2,1-18H3.

What are the key properties of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 1122.49 g/mol, XLogP of 20.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,7,7,22,22,25,25-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-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 167392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).