17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene

C54H35BN2 — CID 174014940

About 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene

17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene (PubChem CID 174014940) has the molecular formula C54H35BN2 and a molecular weight of 722.70 g/mol. Its IUPAC name is 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene.

Molecular Properties

• Compound Name: 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
• PubChem CID: 174014940
• Molecular Formula: C54H35BN2
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.29
• IUPAC Name: 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3ccc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C54H35BN2/c1-34-16-8-10-22-39(34)36-32-43-41-24-14-25-42-50-40-23-11-9-17-35(40)30-31-48(50)57(52(41)42)55-46-28-15-27-45-53(46)56(49(33-36)51(43)55)47-29-13-12-26-44(47)54(45,37-18-4-2-5-19-37)38-20-6-3-7-21-38/h2-33H,1H3
• InChIKey: WJVQEFGNAFYSTC-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene?

The IUPAC name of 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene (CID 174014940) is 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene.

What is the SMILES notation for 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene?

The canonical SMILES for 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene is Cc1ccccc1-c1cc2c3c(c1)N1c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc(c41)B3n1c3ccc4ccccc4c3c3cccc-2c31.

What is the InChIKey of 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene?

The InChIKey is WJVQEFGNAFYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN2/c1-34-16-8-10-22-39(34)36-32-43-41-24-14-25-42-50-40-23-11-9-17-35(40)30-31-48(50)57(52(41)42)55-46-28-15-27-45-53(46)56(49(33-36)51(43)55)47-29-13-12-26-44(47)54(45,37-18-4-2-5-19-37)38-20-6-3-7-21-38/h2-33H,1H3.

What are the key properties of 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene?

17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene has a molecular weight of 722.70 g/mol, XLogP of 12.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-methylphenyl)-7,7-diphenyl-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.026,31.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25(34),26,28,30,32-heptadecaene is sourced from PubChem (CID 174014940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).