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

C51H29N3S — CID 167411775

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

2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine (PubChem CID 167411775) has the molecular formula C51H29N3S and a molecular weight of 715.88 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine
• PubChem CID: 167411775
• Molecular Formula: C51H29N3S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.21
• IUPAC Name: 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cc4ccccc4s3)nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C51H29N3S/c1-2-11-33(12-3-1)49-52-50(54-51(53-49)44-29-34-13-4-7-22-43(34)55-44)41-18-6-5-17-37(41)36-27-35-26-25-32-15-9-20-39-38-19-8-14-30-23-24-31-16-10-21-40(47(31)45(30)38)42(28-36)48(35)46(32)39/h1-29H/b39-38-,42-40-
• InChIKey: YADOSBZJSOGQKD-GATDNEDHSA-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-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine (CID 167411775) is 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccccc4s3)nc(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

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

The InChIKey is YADOSBZJSOGQKD-GATDNEDHSA-N. The full InChI is InChI=1S/C51H29N3S/c1-2-11-33(12-3-1)49-52-50(54-51(53-49)44-29-34-13-4-7-22-43(34)55-44)41-18-6-5-17-37(41)36-27-35-26-25-32-15-9-20-39-38-19-8-14-30-23-24-31-16-10-21-40(47(31)45(30)38)42(28-36)48(35)46(32)39/h1-29H/b39-38-,42-40-.

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

2-(1-benzothiophen-2-yl)-4-[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]-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-(1-benzothiophen-2-yl)-4-[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]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167411775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).