2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

C47H33N3S — CID 142551131

IUPAC2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cccc2c1sc1c(-c3ccccc3)nc(-c3ccccc3)nc12.c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C24H17N.C23H16N2S/c1-3-9-18(10-4-1)19-15-16-22-21-13-7-8-14-23(21)25(24(22)17-19)20-11-5-2-6-12-20;1-15-9-8-14-18-20-22(26-21(15)18)19(16-10-4-2-5-11-16)24-23(25-20)17-12-6-3-7-13-17/h1-17H;2-14H,1H3
InChIKeyUJKQZBMSBSTWKW-UHFFFAOYSA-N
MW671.87 g/mol
LogP12.94
Rot. Bonds4

About 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142551131) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142551131
Molecular FormulaC47H33N3S
Molecular Weight671.87 g/mol
Exact Mass671.24
IUPAC Name2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cccc2c1sc1c(-c3ccccc3)nc(-c3ccccc3)nc12.c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C24H17N.C23H16N2S/c1-3-9-18(10-4-1)19-15-16-22-21-13-7-8-14-23(21)25(24(22)17-19)20-11-5-2-6-12-20;1-15-9-8-14-18-20-22(26-21(15)18)19(16-10-4-2-5-11-16)24-23(25-20)17-12-6-3-7-13-17/h1-17H;2-14H,1H3
InChIKeyUJKQZBMSBSTWKW-UHFFFAOYSA-N
XLogP12.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
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
2,4-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
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
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 176726043
6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550998
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142551363
9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171438085

Frequently Asked Questions

What is the IUPAC name of 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142551131) is 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1cccc2c1sc1c(-c3ccccc3)nc(-c3ccccc3)nc12.c1ccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UJKQZBMSBSTWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N.C23H16N2S/c1-3-9-18(10-4-1)19-15-16-22-21-13-7-8-14-23(21)25(24(22)17-19)20-11-5-2-6-12-20;1-15-9-8-14-18-20-22(26-21(15)18)19(16-10-4-2-5-11-16)24-23(25-20)17-12-6-3-7-13-17/h1-17H;2-14H,1H3.
What are the key properties of 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 671.87 g/mol, XLogP of 12.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142551131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).