4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine

C52H32N2S — CID 171583781

IUPAC4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C52H32N2S/c1-2-14-34(15-3-1)52-53-48(32-49(54-52)47-31-37-17-6-7-18-41(37)43-19-8-9-20-44(43)47)40-29-38(36-26-25-33-13-4-5-16-35(33)27-36)28-39(30-40)42-22-12-23-46-45-21-10-11-24-50(45)55-51(42)46/h1-32H
InChIKeyBAPSIHHFJPZXQV-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.64
Rot. Bonds5

About 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine (PubChem CID 171583781) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
PubChem CID171583781
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C52H32N2S/c1-2-14-34(15-3-1)52-53-48(32-49(54-52)47-31-37-17-6-7-18-41(37)43-19-8-9-20-44(43)47)40-29-38(36-26-25-33-13-4-5-16-35(33)27-36)28-39(30-40)42-22-12-23-46-45-21-10-11-24-50(45)55-51(42)46/h1-32H
InChIKeyBAPSIHHFJPZXQV-UHFFFAOYSA-N
XLogP14.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171582976
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 171582778
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171582942
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171582844
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-2-naphthalen-2-yl-6-phenylpyrimidine
CID 171583119
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 171582614
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 171583138
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
2-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942411

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine (CID 171583781) is 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3cc4ccccc4c4ccccc34)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The InChIKey is BAPSIHHFJPZXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-2-14-34(15-3-1)52-53-48(32-49(54-52)47-31-37-17-6-7-18-41(37)43-19-8-9-20-44(43)47)40-29-38(36-26-25-33-13-4-5-16-35(33)27-36)28-39(30-40)42-22-12-23-46-45-21-10-11-24-50(45)55-51(42)46/h1-32H.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine has a molecular weight of 716.91 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine is sourced from PubChem (CID 171583781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).