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

C40H25N3S — CID 154626603

IUPAC4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C40H25N3S/c1-3-12-26(13-4-1)28-22-23-35-33(25-28)31-18-7-9-20-34(31)43(35)30-17-11-16-29(24-30)40-41-37(27-14-5-2-6-15-27)39-38(42-40)32-19-8-10-21-36(32)44-39/h1-25H
InChIKeyHUYRQGLOIRDGSA-UHFFFAOYSA-N
MW579.73 g/mol
LogP10.94
Rot. Bonds4

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

4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154626603) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID154626603
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C40H25N3S/c1-3-12-26(13-4-1)28-22-23-35-33(25-28)31-18-7-9-20-34(31)43(35)30-17-11-16-29(24-30)40-41-37(27-14-5-2-6-15-27)39-38(42-40)32-19-8-10-21-36(32)44-39/h1-25H
InChIKeyHUYRQGLOIRDGSA-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-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
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
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
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
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
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
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
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 154626603) is 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HUYRQGLOIRDGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-3-12-26(13-4-1)28-22-23-35-33(25-28)31-18-7-9-20-34(31)43(35)30-17-11-16-29(24-30)40-41-37(27-14-5-2-6-15-27)39-38(42-40)32-19-8-10-21-36(32)44-39/h1-25H.
What are the key properties of 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine 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 4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154626603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).