8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline

C45H27N3S — CID 155018604

IUPAC8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc4sc5c6ccccc6nc(-c6ccccc6)c5c4c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)39-27-40(48-45(47-39)36-25-30-17-7-8-18-32(30)33-19-9-10-20-34(33)36)31-23-24-41-37(26-31)42-43(29-15-5-2-6-16-29)46-38-22-12-11-21-35(38)44(42)49-41/h1-27H
InChIKeyAMJJXGZVVZUYCL-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline

8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 155018604) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
PubChem CID155018604
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc4sc5c6ccccc6nc(-c6ccccc6)c5c4c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)39-27-40(48-45(47-39)36-25-30-17-7-8-18-32(30)33-19-9-10-20-34(33)36)31-23-24-41-37(26-31)42-43(29-15-5-2-6-16-29)46-38-22-12-11-21-35(38)44(42)49-41/h1-27H
InChIKeyAMJJXGZVVZUYCL-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2-phenanthren-2-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 163987867
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
14-[4-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-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 129123262
5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009861
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
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
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
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 158068296
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline (CID 155018604) is 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc4sc5c6ccccc6nc(-c6ccccc6)c5c4c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.
What is the InChIKey of 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is AMJJXGZVVZUYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-13-28(14-4-1)39-27-40(48-45(47-39)36-25-30-17-7-8-18-32(30)33-19-9-10-20-34(33)36)31-23-24-41-37(26-31)42-43(29-15-5-2-6-16-29)46-38-22-12-11-21-35(38)44(42)49-41/h1-27H.
What are the key properties of 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline?
8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 155018604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).