4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine

C44H32N2S — CID 129109640

IUPAC4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
SMILESC1=CC(c2ccc3sc4ccccc4c3c2)CC=C1C1C=C(c2ccc(-c3ccc4ccccc4c3)cc2)NC(c2ccccc2)=N1
InChIInChI=1S/C44H32N2S/c1-2-9-34(10-3-1)44-45-40(32-19-14-30(15-20-32)36-23-18-29-8-4-5-11-35(29)26-36)28-41(46-44)33-21-16-31(17-22-33)37-24-25-43-39(27-37)38-12-6-7-13-42(38)47-43/h1-16,18-28,31,41H,17H2,(H,45,46)
InChIKeyPTPCCLNOECPUPT-UHFFFAOYSA-N
MW620.82 g/mol
LogP11.30
Rot. Bonds5

About 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine

4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine (PubChem CID 129109640) has the molecular formula C44H32N2S and a molecular weight of 620.82 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
PubChem CID129109640
Molecular FormulaC44H32N2S
Molecular Weight620.82 g/mol
Exact Mass620.23
IUPAC Name4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
SMILESC1=CC(c2ccc3sc4ccccc4c3c2)CC=C1C1C=C(c2ccc(-c3ccc4ccccc4c3)cc2)NC(c2ccccc2)=N1
InChIInChI=1S/C44H32N2S/c1-2-9-34(10-3-1)44-45-40(32-19-14-30(15-20-32)36-23-18-29-8-4-5-11-35(29)26-36)28-41(46-44)33-21-16-31(17-22-33)37-24-25-43-39(27-37)38-12-6-7-13-42(38)47-43/h1-16,18-28,31,41H,17H2,(H,45,46)
InChIKeyPTPCCLNOECPUPT-UHFFFAOYSA-N
XLogP11.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine (CID 129109640) is 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine is C1=CC(c2ccc3sc4ccccc4c3c2)CC=C1C1C=C(c2ccc(-c3ccc4ccccc4c3)cc2)NC(c2ccccc2)=N1.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine?
The InChIKey is PTPCCLNOECPUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2S/c1-2-9-34(10-3-1)44-45-40(32-19-14-30(15-20-32)36-23-18-29-8-4-5-11-35(29)26-36)28-41(46-44)33-21-16-31(17-22-33)37-24-25-43-39(27-37)38-12-6-7-13-42(38)47-43/h1-16,18-28,31,41H,17H2,(H,45,46).
What are the key properties of 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine?
4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine has a molecular weight of 620.82 g/mol, XLogP of 11.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-2-ylcyclohexa-1,5-dien-1-yl)-6-(4-naphthalen-2-ylphenyl)-2-phenyl-1,4-dihydropyrimidine is sourced from PubChem (CID 129109640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).