4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine

C62H36N2S — CID 167410843

About 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine

4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 167410843) has the molecular formula C62H36N2S and a molecular weight of 841.05 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine
• PubChem CID: 167410843
• Molecular Formula: C62H36N2S
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.26
• IUPAC Name: 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C62H36N2S/c1-2-10-44(11-3-1)62-63-53(36-54(64-62)50-19-9-21-56-61(50)51-15-4-5-20-55(51)65-56)40-28-26-38(27-29-40)37-22-24-39(25-23-37)46-34-45-33-32-43-13-7-17-48-47-16-6-12-41-30-31-42-14-8-18-49(59(42)57(41)47)52(35-46)60(45)58(43)48/h1-36H/b48-47-,52-49-
• InChIKey: JKLICOBDUFPSAD-WPNAAQCBSA-N
• XLogP: 17.54
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	17.54
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-[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)phenyl]phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine (CID 167410843) is 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine?

The InChIKey is JKLICOBDUFPSAD-WPNAAQCBSA-N. The full InChI is InChI=1S/C62H36N2S/c1-2-10-44(11-3-1)62-63-53(36-54(64-62)50-19-9-21-56-61(50)51-15-4-5-20-55(51)65-56)40-28-26-38(27-29-40)37-22-24-39(25-23-37)46-34-45-33-32-43-13-7-17-48-47-16-6-12-41-30-31-42-14-8-18-49(59(42)57(41)47)52(35-46)60(45)58(43)48/h1-36H/b48-47-,52-49-.

What are the key properties of 4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine?

4-dibenzothiophen-1-yl-6-[4-[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)phenyl]phenyl]-2-phenylpyrimidine has a molecular weight of 841.05 g/mol, XLogP of 17.54, 5 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-[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)phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 167410843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).