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

C47H29N3S — CID 157424729

IUPAC2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6cccc7ccccc67)c6c7ccccc7sc6c5c4)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-32(14-4-1)41-29-42(33-15-5-2-6-16-33)50-47(49-41)34-24-22-30(23-25-34)35-26-27-40-39(28-35)46-44(38-19-9-10-21-43(38)51-46)45(48-40)37-20-11-17-31-12-7-8-18-36(31)37/h1-29H
InChIKeyBPVCYNDAEGUAHZ-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

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

2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 157424729) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
PubChem CID157424729
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6cccc7ccccc67)c6c7ccccc7sc6c5c4)cc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-32(14-4-1)41-29-42(33-15-5-2-6-16-33)50-47(49-41)34-24-22-30(23-25-34)35-26-27-40-39(28-35)46-44(38-19-9-10-21-43(38)51-46)45(48-40)37-20-11-17-31-12-7-8-18-36(31)37/h1-29H
InChIKeyBPVCYNDAEGUAHZ-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

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Related Compounds

6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
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-[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
4-(4,6-diphenylpyrimidin-2-yl)-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline;3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 161151841
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
CID 152994471
6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 159090791
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (CID 157424729) is 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc(-c6cccc7ccccc67)c6c7ccccc7sc6c5c4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is BPVCYNDAEGUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-13-32(14-4-1)41-29-42(33-15-5-2-6-16-33)50-47(49-41)34-24-22-30(23-25-34)35-26-27-40-39(28-35)46-44(38-19-9-10-21-43(38)51-46)45(48-40)37-20-11-17-31-12-7-8-18-36(31)37/h1-29H.
What are the key properties of 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-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 2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 157424729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).