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

C46H29N3S — CID 71235204

IUPAC2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccc(-c7ccccc7)cc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-10-30(11-4-1)32-18-20-33(21-19-32)34-14-9-15-36(28-34)40-26-27-47-46(48-40)49-41-24-22-35(31-12-5-2-6-13-31)29-39(41)44-42(49)25-23-38-37-16-7-8-17-43(37)50-45(38)44/h1-29H
InChIKeyKOOLGHTZBZFHDI-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

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

2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 71235204) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID71235204
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccc(-c7ccccc7)cc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1
InChIInChI=1S/C46H29N3S/c1-3-10-30(11-4-1)32-18-20-33(21-19-32)34-14-9-15-36(28-34)40-26-27-47-46(48-40)49-41-24-22-35(31-12-5-2-6-13-31)29-39(41)44-42(49)25-23-38-37-16-7-8-17-43(37)50-45(38)44/h1-29H
InChIKeyKOOLGHTZBZFHDI-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 163545028
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
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
9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-2-phenylcarbazole
CID 118133174
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
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
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
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
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 71235204) is 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccc(-c7ccccc7)cc6c6c7sc8ccccc8c7ccc65)n4)c3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is KOOLGHTZBZFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-10-30(11-4-1)32-18-20-33(21-19-32)34-14-9-15-36(28-34)40-26-27-47-46(48-40)49-41-24-22-35(31-12-5-2-6-13-31)29-39(41)44-42(49)25-23-38-37-16-7-8-17-43(37)50-45(38)44/h1-29H.
What are the key properties of 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 71235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).