2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C46H29N3S — CID 142550989

IUPAC2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4c(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cccc4c3n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-13-32(14-5-1)42-45-43(48-46(47-42)33-15-6-2-7-16-33)39-21-12-20-36(44(39)50-45)31-25-23-30(24-26-31)34-27-28-38-37-19-10-11-22-40(37)49(41(38)29-34)35-17-8-3-9-18-35/h1-29H
InChIKeyHUPXLRUAXRNLEW-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142550989) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142550989
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4c(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cccc4c3n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-13-32(14-5-1)42-45-43(48-46(47-42)33-15-6-2-7-16-33)39-21-12-20-36(44(39)50-45)31-25-23-30(24-26-31)34-27-28-38-37-19-10-11-22-40(37)49(41(38)29-34)35-17-8-3-9-18-35/h1-29H
InChIKeyHUPXLRUAXRNLEW-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

2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142551131
2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159691054
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142551363
6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550998
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-phenyl-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161228080
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(6-phenyldibenzothiophen-4-yl)carbazole
CID 126580282
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
6-(3-carbazol-9-ylphenyl)-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-1-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-2-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[6-(3-phenylcarbazol-9-yl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161068999
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142550989) is 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3sc4c(-c5ccc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)cc5)cccc4c3n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HUPXLRUAXRNLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-13-32(14-5-1)42-45-43(48-46(47-42)33-15-6-2-7-16-33)39-21-12-20-36(44(39)50-45)31-25-23-30(24-26-31)34-27-28-38-37-19-10-11-22-40(37)49(41(38)29-34)35-17-8-3-9-18-35/h1-29H.
What are the key properties of 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine 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 2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142550989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).