2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine

C51H29N3S — CID 167412013

About 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine

2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine (PubChem CID 167412013) has the molecular formula C51H29N3S and a molecular weight of 715.88 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine.

Molecular Properties

• Compound Name: 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine
• PubChem CID: 167412013
• Molecular Formula: C51H29N3S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.21
• IUPAC Name: 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5ccccc5s4)c3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C51H29N3S/c1-2-10-33(11-3-1)49-52-50(37-17-6-16-34(26-37)44-29-35-12-4-5-21-43(35)55-44)54-51(53-49)38-27-36-25-24-32-14-8-19-40-39-18-7-13-30-22-23-31-15-9-20-41(47(31)45(30)39)42(28-38)48(36)46(32)40/h1-29H/b40-39-,42-41-
• InChIKey: KZIQKWVVTYWVIZ-STRIRVCHSA-N
• XLogP: 14.11
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	14.11
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 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine?

The IUPAC name of 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine (CID 167412013) is 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine.

What is the SMILES notation for 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine?

The canonical SMILES for 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccccc5s4)c3)nc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine?

The InChIKey is KZIQKWVVTYWVIZ-STRIRVCHSA-N. The full InChI is InChI=1S/C51H29N3S/c1-2-10-33(11-3-1)49-52-50(37-17-6-16-34(26-37)44-29-35-12-4-5-21-43(35)55-44)54-51(53-49)38-27-36-25-24-32-14-8-19-40-39-18-7-13-30-22-23-31-15-9-20-41(47(31)45(30)39)42(28-38)48(36)46(32)40/h1-29H/b40-39-,42-41-.

What are the key properties of 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine?

2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine has a molecular weight of 715.88 g/mol, XLogP of 14.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzothiophen-2-yl)phenyl]-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-triazine is sourced from PubChem (CID 167412013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).