2-dibenzothiophen-1-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

C55H31N3S — CID 167410681

About 2-dibenzothiophen-1-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-dibenzothiophen-1-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 167410681) has the molecular formula C55H31N3S and a molecular weight of 765.94 g/mol. Its IUPAC name is 2-dibenzothiophen-1-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-dibenzothiophen-1-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: 167410681
• Molecular Formula: C55H31N3S
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.22
• IUPAC Name: 2-dibenzothiophen-1-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(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C55H31N3S/c1-2-12-35(13-3-1)53-56-54(58-55(57-53)44-23-11-25-47-52(44)43-19-6-7-24-46(43)59-47)42-18-5-4-17-38(42)37-30-36-29-28-34-15-9-21-40-39-20-8-14-32-26-27-33-16-10-22-41(50(33)48(32)39)45(31-37)51(36)49(34)40/h1-31H/b40-39-,45-41-
• InChIKey: JARUVVRHGBMCMG-HEKBWBLESA-N
• XLogP: 15.26
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.94
LogP ≤ 5	15.26
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-dibenzothiophen-1-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-dibenzothiophen-1-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 167410681) is 2-dibenzothiophen-1-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-dibenzothiophen-1-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-dibenzothiophen-1-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(-c3ccccc3-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-1-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 JARUVVRHGBMCMG-HEKBWBLESA-N. The full InChI is InChI=1S/C55H31N3S/c1-2-12-35(13-3-1)53-56-54(58-55(57-53)44-23-11-25-47-52(44)43-19-6-7-24-46(43)59-47)42-18-5-4-17-38(42)37-30-36-29-28-34-15-9-21-40-39-20-8-14-32-26-27-33-16-10-22-41(50(33)48(32)39)45(31-37)51(36)49(34)40/h1-31H/b40-39-,45-41-.

What are the key properties of 2-dibenzothiophen-1-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-dibenzothiophen-1-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 765.94 g/mol, XLogP of 15.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-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 167410681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).