6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline

C47H29N3S — CID 157406468

IUPAC6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)50-47(49-40)34-25-23-33(24-26-34)45-46-44(38-18-9-10-21-42(38)51-46)43-37(19-11-20-39(43)48-45)36-27-22-30-12-7-8-17-35(30)28-36/h1-29H
InChIKeyDKFATZKIASSLBP-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 157406468) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
PubChem CID157406468
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)50-47(49-40)34-25-23-33(24-26-34)45-46-44(38-18-9-10-21-42(38)51-46)43-37(19-11-20-39(43)48-45)36-27-22-30-12-7-8-17-35(30)28-36/h1-29H
InChIKeyDKFATZKIASSLBP-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline with MolForge

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Related Compounds

6-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160744200
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513068
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609946
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609945
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703489
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703329
6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 159090791
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline (CID 157406468) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc(-c6ccc7ccccc7c6)c5c5c4sc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is DKFATZKIASSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)50-47(49-40)34-25-23-33(24-26-34)45-46-44(38-18-9-10-21-42(38)51-46)43-37(19-11-20-39(43)48-45)36-27-22-30-12-7-8-17-35(30)28-36/h1-29H.
What are the key properties of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline?
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 157406468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).