4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

C51H27N5 — CID 167411044

About 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 167411044) has the molecular formula C51H27N5 and a molecular weight of 709.81 g/mol. Its IUPAC name is 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 167411044
• Molecular Formula: C51H27N5
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.23
• IUPAC Name: 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)c2)cc1
• InChI: InChI=1S/C51H27N5/c52-28-30-13-17-32(18-14-30)37-8-1-9-39(25-37)50-54-49(36-19-15-31(29-53)16-20-36)55-51(56-50)40-26-38-24-23-35-6-3-11-42-41-10-2-5-33-21-22-34-7-4-12-43(47(34)45(33)41)44(27-40)48(38)46(35)42/h1-27H/b42-41-,44-43-
• InChIKey: JJUYXAMBTRCBDS-KDIVXAAYSA-N
• XLogP: 12.64
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 167411044) is 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3nc(-c4ccc(C#N)cc4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)c2)cc1.

What is the InChIKey of 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is JJUYXAMBTRCBDS-KDIVXAAYSA-N. The full InChI is InChI=1S/C51H27N5/c52-28-30-13-17-32(18-14-30)37-8-1-9-39(25-37)50-54-49(36-19-15-31(29-53)16-20-36)55-51(56-50)40-26-38-24-23-35-6-3-11-42-41-10-2-5-33-21-22-34-7-4-12-43(47(34)45(33)41)44(27-40)48(38)46(35)42/h1-27H/b42-41-,44-43-.

What are the key properties of 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?

4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 709.81 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-cyanophenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167411044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).