12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile

C92H76B2N8 — CID 176851723

About 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile

12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile (PubChem CID 176851723) has the molecular formula C92H76B2N8 and a molecular weight of 1315.30 g/mol. Its IUPAC name is 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile.

Molecular Properties

• Compound Name: 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile
• PubChem CID: 176851723
• Molecular Formula: C92H76B2N8
• Molecular Weight: 1315.30 g/mol
• Exact Mass: 1314.64
• IUPAC Name: 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile
• SMILES: Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc(C#N)cc2N3c2cc(C)cc(C)c2)B2c3ccc(C#N)cc3N(c3cc(C)cc(C)c3)c3cc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc(c32)N5c2ccccc2)c1
• InChI: InChI=1S/C92H76B2N8/c1-55-27-56(2)34-71(33-55)97(72-35-57(3)28-58(4)36-72)77-47-87-91-89(49-77)101(75-41-63(9)31-64(10)42-75)83-45-67(53-95)23-25-79(83)93(91)81-51-82-86(52-85(81)99(87)69-19-15-13-16-20-69)100(70-21-17-14-18-22-70)88-48-78(98(73-37-59(5)29-60(6)38-73)74-39-61(7)30-62(8)40-74)50-90-92(88)94(82)80-26-24-68(54-96)46-84(80)102(90)76-43-65(11)32-66(12)44-76/h13-52H,1-12H3
• InChIKey: NGKWSYIZFFIKEJ-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 67.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.30
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The IUPAC name of 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile (CID 176851723) is 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile.

What is the SMILES notation for 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The canonical SMILES for 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc(C#N)cc2N3c2cc(C)cc(C)c2)B2c3ccc(C#N)cc3N(c3cc(C)cc(C)c3)c3cc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc(c32)N5c2ccccc2)c1.

What is the InChIKey of 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The InChIKey is NGKWSYIZFFIKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H76B2N8/c1-55-27-56(2)34-71(33-55)97(72-35-57(3)28-58(4)36-72)77-47-87-91-89(49-77)101(75-41-63(9)31-64(10)42-75)83-45-67(53-95)23-25-79(83)93(91)81-51-82-86(52-85(81)99(87)69-19-15-13-16-20-69)100(70-21-17-14-18-22-70)88-48-78(98(73-37-59(5)29-60(6)38-73)74-39-61(7)30-62(8)40-74)50-90-92(88)94(82)80-26-24-68(54-96)46-84(80)102(90)76-43-65(11)32-66(12)44-76/h13-52H,1-12H3.

What are the key properties of 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile has a molecular weight of 1315.30 g/mol, XLogP of 20.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-bis(3,5-dimethylphenyl)-15,25-bis(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile is sourced from PubChem (CID 176851723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).