2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C59H35N3 — CID 167410575

About 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 167410575) has the molecular formula C59H35N3 and a molecular weight of 785.95 g/mol. Its IUPAC name is 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 167410575
• Molecular Formula: C59H35N3
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.28
• IUPAC Name: 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccccc4-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C59H35N3/c1-2-14-40(15-3-1)57-60-58(62-59(61-57)51-28-9-16-36-13-4-5-22-45(36)51)43-21-8-20-41(33-43)46-23-6-7-24-47(46)44-34-42-32-31-39-18-11-26-49-48-25-10-17-37-29-30-38-19-12-27-50(55(38)53(37)48)52(35-44)56(42)54(39)49/h1-35H/b49-48-,52-50-
• InChIKey: QSBILTHLDYLRRW-MADYSRRZSA-N
• XLogP: 15.72
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 167410575) is 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccccc4-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c3)nc(-c3cccc4ccccc34)n2)cc1.

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

The InChIKey is QSBILTHLDYLRRW-MADYSRRZSA-N. The full InChI is InChI=1S/C59H35N3/c1-2-14-40(15-3-1)57-60-58(62-59(61-57)51-28-9-16-36-13-4-5-22-45(36)51)43-21-8-20-41(33-43)46-23-6-7-24-47(46)44-34-42-32-31-39-18-11-26-49-48-25-10-17-37-29-30-38-19-12-27-50(55(38)53(37)48)52(35-44)56(42)54(39)49/h1-35H/b49-48-,52-50-.

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

2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 785.95 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(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)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167410575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).