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

C60H34N4 — CID 167410861

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

4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 167410861) has the molecular formula C60H34N4 and a molecular weight of 810.96 g/mol. Its IUPAC name is 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 167410861
• Molecular Formula: C60H34N4
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.28
• IUPAC Name: 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C60H34N4/c61-35-36-19-21-37(22-20-36)38-23-28-43(29-24-38)59-62-58(42-9-2-1-3-10-42)63-60(64-59)52-32-31-46(47-14-4-5-15-48(47)52)45-33-44-30-27-41-12-7-17-50-49-16-6-11-39-25-26-40-13-8-18-51(56(40)54(39)49)53(34-45)57(44)55(41)50/h1-34H/b50-49-,53-51-
• InChIKey: GZEOJVKDIGKESX-SMKSVSODSA-N
• XLogP: 15.59
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	15.59
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-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 167410861) is 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c5ccccc45)n3)cc2)cc1.

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

The InChIKey is GZEOJVKDIGKESX-SMKSVSODSA-N. The full InChI is InChI=1S/C60H34N4/c61-35-36-19-21-37(22-20-36)38-23-28-43(29-24-38)59-62-58(42-9-2-1-3-10-42)63-60(64-59)52-32-31-46(47-14-4-5-15-48(47)52)45-33-44-30-27-41-12-7-17-50-49-16-6-11-39-25-26-40-13-8-18-51(56(40)54(39)49)53(34-45)57(44)55(41)50/h1-34H/b50-49-,53-51-.

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

4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 810.96 g/mol, XLogP of 15.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[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)naphthalen-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167410861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).