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

C35H25N3S — CID 118004827

IUPAC5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(n2c3ccccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C35H25N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-22,31H,1H3
InChIKeyJFESKTGIXHVXKK-UHFFFAOYSA-N
MW519.67 g/mol
LogP9.09
Rot. Bonds2

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

5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118004827) has the molecular formula C35H25N3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID118004827
Molecular FormulaC35H25N3S
Molecular Weight519.67 g/mol
Exact Mass519.18
IUPAC Name5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCN1C(n2c3ccccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1
InChIInChI=1S/C35H25N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-22,31H,1H3
InChIKeyJFESKTGIXHVXKK-UHFFFAOYSA-N
XLogP9.09
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 121263645
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-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 138467912
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146281101
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122465993
5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118939041
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
5-[3-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146226846
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130265922
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole (CID 118004827) is 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole is CN1C(n2c3ccccc3c3c4sc5ccccc5c4ccc32)=NC(c2ccccc2)=CC1c1ccccc1.
What is the InChIKey of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is JFESKTGIXHVXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3S/c1-37-31(24-14-6-3-7-15-24)22-28(23-12-4-2-5-13-23)36-35(37)38-29-18-10-8-17-27(29)33-30(38)21-20-26-25-16-9-11-19-32(25)39-34(26)33/h2-22,31H,1H3.
What are the key properties of 5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(3-methyl-4,6-diphenyl-4H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 519.67 g/mol, XLogP of 9.09, 2 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)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118004827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).