4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine

C56H32N2S — CID 167411697

About 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine

4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine (PubChem CID 167411697) has the molecular formula C56H32N2S and a molecular weight of 764.95 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine
• PubChem CID: 167411697
• Molecular Formula: C56H32N2S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.23
• IUPAC Name: 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1
• InChI: InChI=1S/C56H32N2S/c1-2-10-33(11-3-1)34-22-27-38(28-23-34)56-57-47(32-48(58-56)44-19-9-21-50-55(44)45-15-4-5-20-49(45)59-50)40-30-39-29-26-37-13-7-17-42-41-16-6-12-35-24-25-36-14-8-18-43(53(36)51(35)41)46(31-40)54(39)52(37)42/h1-32H/b42-41-,46-43-
• InChIKey: FFYGGCNWQPMNTA-OLSQRMLQSA-N
• XLogP: 15.87
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	15.87
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 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine (CID 167411697) is 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1.

What is the InChIKey of 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine?

The InChIKey is FFYGGCNWQPMNTA-OLSQRMLQSA-N. The full InChI is InChI=1S/C56H32N2S/c1-2-10-33(11-3-1)34-22-27-38(28-23-34)56-57-47(32-48(58-56)44-19-9-21-50-55(44)45-15-4-5-20-49(45)59-50)40-30-39-29-26-37-13-7-17-42-41-16-6-12-35-24-25-36-14-8-18-43(53(36)51(35)41)46(31-40)54(39)52(37)42/h1-32H/b42-41-,46-43-.

What are the key properties of 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine?

4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 764.95 g/mol, XLogP of 15.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-1-yl-6-(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)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167411697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).