9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C82H54N6S2 — CID 158637955

IUPAC9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(-c2cccc3sc4c(-c5ccccc5)nc(-c5ccccc5)nc4c23)cc(-n2c3ccccc3c3ccccc32)c1.Cc1cccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4c3n2)c1
InChIInChI=1S/2C41H27N3S/c1-26-23-29(25-30(24-26)44-34-20-10-8-17-32(34)33-18-9-11-21-35(33)44)31-19-12-22-36-37(31)39-40(45-36)38(27-13-4-2-5-14-27)42-41(43-39)28-15-6-3-7-16-28;1-26-12-9-16-29(24-26)41-42-38(27-13-3-2-4-14-27)40-39(43-41)37-31(20-11-23-36(37)45-40)28-15-10-17-30(25-28)44-34-21-7-5-18-32(34)33-19-6-8-22-35(33)44/h2*2-25H,1H3
InChIKeyHZZVPOPCYHUUPC-UHFFFAOYSA-N
MW1187.51 g/mol
LogP22.50
Rot. Bonds8

About 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158637955) has the molecular formula C82H54N6S2 and a molecular weight of 1187.51 g/mol. Its IUPAC name is 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID158637955
Molecular FormulaC82H54N6S2
Molecular Weight1187.51 g/mol
Exact Mass1186.39
IUPAC Name9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(-c2cccc3sc4c(-c5ccccc5)nc(-c5ccccc5)nc4c23)cc(-n2c3ccccc3c3ccccc32)c1.Cc1cccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4c3n2)c1
InChIInChI=1S/2C41H27N3S/c1-26-23-29(25-30(24-26)44-34-20-10-8-17-32(34)33-18-9-11-21-35(33)44)31-19-12-22-36-37(31)39-40(45-36)38(27-13-4-2-5-14-27)42-41(43-39)28-15-6-3-7-16-28;1-26-12-9-16-29(24-26)41-42-38(27-13-3-2-4-14-27)40-39(43-41)37-31(20-11-23-36(37)45-40)28-15-10-17-30(25-28)44-34-21-7-5-18-32(34)33-19-6-8-22-35(33)44/h2*2-25H,1H3
InChIKeyHZZVPOPCYHUUPC-UHFFFAOYSA-N
XLogP22.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.51
LogP ≤ 522.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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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-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-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
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
2,4-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-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
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
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-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
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
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843

Frequently Asked Questions

What is the IUPAC name of 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 158637955) is 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1cc(-c2cccc3sc4c(-c5ccccc5)nc(-c5ccccc5)nc4c23)cc(-n2c3ccccc3c3ccccc32)c1.Cc1cccc(-c2nc(-c3ccccc3)c3sc4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4c3n2)c1.
What is the InChIKey of 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HZZVPOPCYHUUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H27N3S/c1-26-23-29(25-30(24-26)44-34-20-10-8-17-32(34)33-18-9-11-21-35(33)44)31-19-12-22-36-37(31)39-40(45-36)38(27-13-4-2-5-14-27)42-41(43-39)28-15-6-3-7-16-28;1-26-12-9-16-29(24-26)41-42-38(27-13-3-2-4-14-27)40-39(43-41)37-31(20-11-23-36(37)45-40)28-15-10-17-30(25-28)44-34-21-7-5-18-32(34)33-19-6-8-22-35(33)44/h2*2-25H,1H3.
What are the key properties of 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1187.51 g/mol, XLogP of 22.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-carbazol-9-yl-5-methylphenyl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;9-(3-carbazol-9-ylphenyl)-2-(3-methylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).