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

C83H100BN3 — CID 167390866

About 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 167390866) has the molecular formula C83H100BN3 and a molecular weight of 1150.55 g/mol. Its IUPAC name is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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: 167390866
• Molecular Formula: C83H100BN3
• Molecular Weight: 1150.55 g/mol
• Exact Mass: 1149.80
• IUPAC Name: 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cc7c(cc5C)C(C)(C)CC7(C)C)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C83H100BN3/c1-50-38-55-59(77(9,10)35-32-74(55,3)4)45-67(50)85-69-47-60-57(75(5,6)33-36-78(60,11)12)43-64(69)84-65-44-58-61(79(13,14)37-34-76(58,7)8)48-70(65)86(68-46-62-56(39-51(68)2)80(15,16)49-81(62,17)18)72-42-54(41-71(85)73(72)84)87-66-29-28-53(52-26-22-21-23-27-52)40-63(66)82(19)30-24-25-31-83(82,87)20/h21-23,26-29,38-48H,24-25,30-37,49H2,1-20H3
• InChIKey: FIMABWGMADFTKZ-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.55
LogP ≤ 5	20.80
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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 167390866) is 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cc7c(cc5C)C(C)(C)CC7(C)C)c5cc(N7c8ccc(-c9ccccc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 FIMABWGMADFTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H100BN3/c1-50-38-55-59(77(9,10)35-32-74(55,3)4)45-67(50)85-69-47-60-57(75(5,6)33-36-78(60,11)12)43-64(69)84-65-44-58-61(79(13,14)37-34-76(58,7)8)48-70(65)86(68-46-62-56(39-51(68)2)80(15,16)49-81(62,17)18)72-42-54(41-71(85)73(72)84)87-66-29-28-53(52-26-22-21-23-27-52)40-63(66)82(19)30-24-25-31-83(82,87)20/h21-23,26-29,38-48H,24-25,30-37,49H2,1-20H3.

What are the key properties of 15-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 1150.55 g/mol, XLogP of 20.80, 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)-5,5,8,8,22,22,25,25-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,6-pentamethyl-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 167390866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).