25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

C79H88BN3 — CID 167394995

About 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (PubChem CID 167394995) has the molecular formula C79H88BN3 and a molecular weight of 1090.41 g/mol. Its IUPAC name is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• PubChem CID: 167394995
• Molecular Formula: C79H88BN3
• Molecular Weight: 1090.41 g/mol
• Exact Mass: 1089.71
• IUPAC Name: 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C79H88BN3/c1-48-38-69-71-70(39-48)82(66-45-58-57(40-49(66)2)74(9,10)47-75(58,11)12)67-43-53(83-65-35-31-52(73(6,7)8)42-61(65)78(17)36-24-25-37-79(78,83)18)32-33-62(67)80(71)63-44-59-60(77(15,16)56-29-23-22-28-55(56)76(59,13)14)46-68(63)81(69)64-34-30-51(72(3,4)5)41-54(64)50-26-20-19-21-27-50/h19-23,26-35,38-46H,24-25,36-37,47H2,1-18H3
• InChIKey: MXGDLKUPUSVDMT-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.41
LogP ≤ 5	19.31
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 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The IUPAC name of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene (CID 167394995) is 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene.

What is the SMILES notation for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The canonical SMILES for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(N3c5ccc(C(C)(C)C)cc5C5(C)CCCCC35C)cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

The InChIKey is MXGDLKUPUSVDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H88BN3/c1-48-38-69-71-70(39-48)82(66-45-58-57(40-49(66)2)74(9,10)47-75(58,11)12)67-43-53(83-65-35-31-52(73(6,7)8)42-61(65)78(17)36-24-25-37-79(78,83)18)32-33-62(67)80(71)63-44-59-60(77(15,16)56-29-23-22-28-55(56)76(59,13)14)46-68(63)81(69)64-34-30-51(72(3,4)5)41-54(64)50-26-20-19-21-27-50/h19-23,26-35,38-46H,24-25,36-37,47H2,1-18H3.

What are the key properties of 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene?

25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene has a molecular weight of 1090.41 g/mol, XLogP of 19.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,19-pentamethyl-22-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene is sourced from PubChem (CID 167394995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).