5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C40H25N3S — CID 163545028

IUPAC5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)c2)cc1
InChIInChI=1S/C40H25N3S/c1-2-10-26(11-3-1)27-12-8-13-28(24-27)29-14-9-15-30(25-29)34-22-23-41-40(42-34)43-35-18-6-4-17-33(35)38-36(43)21-20-32-31-16-5-7-19-37(31)44-39(32)38/h1-25H
InChIKeyFEHWUDWIULHCRD-UHFFFAOYSA-N
MW579.73 g/mol
LogP10.94
Rot. Bonds4

About 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 163545028) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID163545028
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)c2)cc1
InChIInChI=1S/C40H25N3S/c1-2-10-26(11-3-1)27-12-8-13-28(24-27)29-14-9-15-30(25-29)34-22-23-41-40(42-34)43-35-18-6-4-17-33(35)38-36(43)21-20-32-31-16-5-7-19-37(31)44-39(32)38/h1-25H
InChIKeyFEHWUDWIULHCRD-UHFFFAOYSA-N
XLogP10.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235204
11-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 71235139
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2,7-diphenylcarbazole
CID 118133186
3-dibenzothiophen-4-yl-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;2-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 158689854
9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-2-phenylcarbazole
CID 118133174
2-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-[4-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 160697794
7,7-dimethyl-5-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]indeno[2,1-b]carbazole;5-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[4-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 157086336
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
2-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 162006588
9-[4-(3-carbazol-9-ylphenyl)-6-[3-[3-[4-[2-(3-dibenzothiophen-4-ylcarbazol-9-yl)pyrimidin-4-yl]phenyl]phenyl]phenyl]pyrimidin-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 163835526
3-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)-9H-fluoren-2-yl]-9-phenylcarbazole;5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 164954919
9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]-2-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole
CID 159055831

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 163545028) is 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c3)c2)cc1.
What is the InChIKey of 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is FEHWUDWIULHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-2-10-26(11-3-1)27-12-8-13-28(24-27)29-14-9-15-30(25-29)34-22-23-41-40(42-34)43-35-18-6-4-17-33(35)38-36(43)21-20-32-31-16-5-7-19-37(31)44-39(32)38/h1-25H.
What are the key properties of 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 579.73 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 163545028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).