2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C46H29N3S — CID 118232323

IUPAC2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4c4c(-c6ccccc6)cccc4n5-c4ccccc4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H29N3S/c1-4-15-30(16-5-1)35-24-13-26-38-41(35)42-36(25-14-27-39(42)49(38)34-21-8-3-9-22-34)32-19-12-20-33(29-32)46-47-43(31-17-6-2-7-18-31)45-44(48-46)37-23-10-11-28-40(37)50-45/h1-29H
InChIKeyWKKUELNYUOVQNH-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232323) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232323
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4c4c(-c6ccccc6)cccc4n5-c4ccccc4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C46H29N3S/c1-4-15-30(16-5-1)35-24-13-26-38-41(35)42-36(25-14-27-39(42)49(38)34-21-8-3-9-22-34)32-19-12-20-33(29-32)46-47-43(31-17-6-2-7-18-31)45-44(48-46)37-23-10-11-28-40(37)50-45/h1-29H
InChIKeyWKKUELNYUOVQNH-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-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978644
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
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
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
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
2-[3-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575229

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 118232323) is 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc5c4c4c(-c6ccccc6)cccc4n5-c4ccccc4)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WKKUELNYUOVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-15-30(16-5-1)35-24-13-26-38-41(35)42-36(25-14-27-39(42)49(38)34-21-8-3-9-22-34)32-19-12-20-33(29-32)46-47-43(31-17-6-2-7-18-31)45-44(48-46)37-23-10-11-28-40(37)50-45/h1-29H.
What are the key properties of 2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-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-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).