2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

C55H35N3S — CID 157135780

IUPAC2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)c7c8ccccc8sc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C55H35N3S/c1-4-12-36(13-5-1)38-20-26-41(27-21-38)49-35-50(58-55(57-49)44-30-24-39(25-31-44)37-14-6-2-7-15-37)42-28-22-40(23-29-42)45-32-33-48-47(34-45)54-52(46-18-10-11-19-51(46)59-54)53(56-48)43-16-8-3-9-17-43/h1-35H
InChIKeyRVLTXZUSXSZBOW-UHFFFAOYSA-N
MW769.97 g/mol
LogP15.06
Rot. Bonds7

About 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline

2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 157135780) has the molecular formula C55H35N3S and a molecular weight of 769.97 g/mol. Its IUPAC name is 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
PubChem CID157135780
Molecular FormulaC55H35N3S
Molecular Weight769.97 g/mol
Exact Mass769.26
IUPAC Name2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)c7c8ccccc8sc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C55H35N3S/c1-4-12-36(13-5-1)38-20-26-41(27-21-38)49-35-50(58-55(57-49)44-30-24-39(25-31-44)37-14-6-2-7-15-37)42-28-22-40(23-29-42)45-32-33-48-47(34-45)54-52(46-18-10-11-19-51(46)59-54)53(56-48)43-16-8-3-9-17-43/h1-35H
InChIKeyRVLTXZUSXSZBOW-UHFFFAOYSA-N
XLogP15.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 147338395
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 157424729
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234
6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703490
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline (CID 157135780) is 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6nc(-c7ccccc7)c7c8ccccc8sc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is RVLTXZUSXSZBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S/c1-4-12-36(13-5-1)38-20-26-41(27-21-38)49-35-50(58-55(57-49)44-30-24-39(25-31-44)37-14-6-2-7-15-37)42-28-22-40(23-29-42)45-32-33-48-47(34-45)54-52(46-18-10-11-19-51(46)59-54)53(56-48)43-16-8-3-9-17-43/h1-35H.
What are the key properties of 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 769.97 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 157135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).