5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole

C41H29N3S — CID 121263645

IUPAC5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C41H29N3S/c1-43-36(29-17-9-4-10-18-29)26-34(28-15-7-3-8-16-28)42-41(43)44-35-24-23-32-31-19-11-12-20-38(31)45-40(32)39(35)33-22-21-30(25-37(33)44)27-13-5-2-6-14-27/h2-26,36H,1H3
InChIKeyWITBMHCCGJZFCZ-UHFFFAOYSA-N
MW595.77 g/mol
LogP10.76
Rot. Bonds3

About 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole

5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 121263645) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID121263645
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC Name5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C41H29N3S/c1-43-36(29-17-9-4-10-18-29)26-34(28-15-7-3-8-16-28)42-41(43)44-35-24-23-32-31-19-11-12-20-38(31)45-40(32)39(35)33-22-21-30(25-37(33)44)27-13-5-2-6-14-27/h2-26,36H,1H3
InChIKeyWITBMHCCGJZFCZ-UHFFFAOYSA-N
XLogP10.76
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118004827
5-methyl-2-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 167224268
3-(4-bromophenyl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 89448363
CID 145238290
CID 145238290
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)phenyl]fluoren-2-amine
CID 89448271
1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 89448343
5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 90077216

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 121263645) is 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole is CN1C(n2c3cc(-c4ccccc4)ccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is WITBMHCCGJZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3S/c1-43-36(29-17-9-4-10-18-29)26-34(28-15-7-3-8-16-28)42-41(43)44-35-24-23-32-31-19-11-12-20-38(31)45-40(32)39(35)33-22-21-30(25-37(33)44)27-13-5-2-6-14-27/h2-26,36H,1H3.
What are the key properties of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole?
5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 595.77 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 121263645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).