4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile

C57H31N — CID 155283408

About 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile

4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile (PubChem CID 155283408) has the molecular formula C57H31N and a molecular weight of 729.88 g/mol. Its IUPAC name is 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
• PubChem CID: 155283408
• Molecular Formula: C57H31N
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.25
• IUPAC Name: 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(ccc4cc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c6cccc(c43)c65)c2)cc1
• InChI: InChI=1S/C57H31N/c58-32-33-21-23-34(24-22-33)37-27-28-40-38(29-37)25-26-39-30-48-54-44(50(39)40)18-10-20-46(54)56-51(35-11-3-1-4-12-35)49-31-47-42-16-8-7-15-41(42)43-17-9-19-45(53(43)47)55(49)52(57(48)56)36-13-5-2-6-14-36/h1-31H
• InChIKey: MBMBBYFXUAWTSA-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile?

The IUPAC name of 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile (CID 155283408) is 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile.

What is the SMILES notation for 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile?

The canonical SMILES for 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile is N#Cc1ccc(-c2ccc3c(ccc4cc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c6cccc(c43)c65)c2)cc1.

What is the InChIKey of 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile?

The InChIKey is MBMBBYFXUAWTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31N/c58-32-33-21-23-34(24-22-33)37-27-28-40-38(29-37)25-26-39-30-48-54-44(50(39)40)18-10-20-46(54)56-51(35-11-3-1-4-12-35)49-31-47-42-16-8-7-15-41(42)43-17-9-19-45(53(43)47)55(49)52(57(48)56)36-13-5-2-6-14-36/h1-31H.

What are the key properties of 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile?

4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile has a molecular weight of 729.88 g/mol, XLogP of 15.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile is sourced from PubChem (CID 155283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).