2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine

C55H31N3S — CID 167412951

About 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167412951) has the molecular formula C55H31N3S and a molecular weight of 765.94 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167412951
• Molecular Formula: C55H31N3S
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.22
• IUPAC Name: 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)cc2)cc1
• InChI: InChI=1S/C55H31N3S/c1-2-9-32(10-3-1)33-19-24-37(25-20-33)53-56-54(39-27-28-48-45(30-39)41-14-4-5-18-47(41)59-48)58-55(57-53)40-29-38-26-23-36-12-7-16-43-42-15-6-11-34-21-22-35-13-8-17-44(51(35)49(34)42)46(31-40)52(38)50(36)43/h1-31H/b43-42-,46-44-
• InChIKey: MWNHIWILQOEVBB-RKAAUKNDSA-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-2-yl-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-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine (CID 167412951) is 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)cc2)cc1.

What is the InChIKey of 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is MWNHIWILQOEVBB-RKAAUKNDSA-N. The full InChI is InChI=1S/C55H31N3S/c1-2-9-32(10-3-1)33-19-24-37(25-20-33)53-56-54(39-27-28-48-45(30-39)41-14-4-5-18-47(41)59-48)58-55(57-53)40-29-38-26-23-36-12-7-16-43-42-15-6-11-34-21-22-35-13-8-17-44(51(35)49(34)42)46(31-40)52(38)50(36)43/h1-31H/b43-42-,46-44-.

What are the key properties of 2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-1,3,5-triazine?

2-dibenzothiophen-2-yl-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-(4-phenylphenyl)-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-2-yl-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-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167412951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).