4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C50H28N4 — CID 167411140

About 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 167411140) has the molecular formula C50H28N4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 167411140
• Molecular Formula: C50H28N4
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.23
• IUPAC Name: 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C50H28N4/c51-29-30-19-21-31(22-20-30)38-14-4-5-15-42(38)50-53-48(35-9-2-1-3-10-35)52-49(54-50)37-27-36-26-25-34-12-7-17-40-39-16-6-11-32-23-24-33-13-8-18-41(46(33)44(32)39)43(28-37)47(36)45(34)40/h1-28H/b40-39-,43-41-
• InChIKey: DGMHFSLQIKNLQQ-XWPYRHCUSA-N
• XLogP: 12.77
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 167411140) is 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is DGMHFSLQIKNLQQ-XWPYRHCUSA-N. The full InChI is InChI=1S/C50H28N4/c51-29-30-19-21-31(22-20-30)38-14-4-5-15-42(38)50-53-48(35-9-2-1-3-10-35)52-49(54-50)37-27-36-26-25-34-12-7-17-40-39-16-6-11-32-23-24-33-13-8-18-41(46(33)44(32)39)43(28-37)47(36)45(34)40/h1-28H/b40-39-,43-41-.

What are the key properties of 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 684.80 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(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)-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167411140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).