2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

C38H25FN4S — CID 140952155

IUPAC2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESCn1c(-c2cccc(C(F)c3ccc4c5ccc6c7ccccc7sc6c5n(-c5ccccn5)c4c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/c1-42-31-13-4-3-12-30(31)41-38(42)25-10-8-9-23(21-25)35(39)24-16-17-26-28-18-19-29-27-11-2-5-14-33(27)44-37(29)36(28)43(32(26)22-24)34-15-6-7-20-40-34/h2-22,35H,1H3
InChIKeyZQCRTZHYERVHNU-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.16
Rot. Bonds4

About 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole

2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140952155) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID140952155
Molecular FormulaC38H25FN4S
Molecular Weight588.71 g/mol
Exact Mass588.18
IUPAC Name2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole
SMILESCn1c(-c2cccc(C(F)c3ccc4c5ccc6c7ccccc7sc6c5n(-c5ccccn5)c4c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/c1-42-31-13-4-3-12-30(31)41-38(42)25-10-8-9-23(21-25)35(39)24-16-17-26-28-18-19-29-27-11-2-5-14-33(27)44-37(29)36(28)43(32(26)22-24)34-15-6-7-20-40-34/h2-22,35H,1H3
InChIKeyZQCRTZHYERVHNU-UHFFFAOYSA-N
XLogP10.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-2-[(E)-2-[9-(4-imidazol-1-ylbutyl)carbazol-3-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 168284131
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
1-Ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
CID 22380053
1-Ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
CID 22380128
5-[[4-(1-Benzothiophen-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130538
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662
8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propyl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 67681313
8-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 89934475
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-a]carbazole
CID 90130580
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
8-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-methyl-3H-[1]benzothiolo[2,3-e]benzimidazole
CID 118569057
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole (CID 140952155) is 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is Cn1c(-c2cccc(C(F)c3ccc4c5ccc6c7ccccc7sc6c5n(-c5ccccn5)c4c3)c2)nc2ccccc21.
What is the InChIKey of 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZQCRTZHYERVHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/c1-42-31-13-4-3-12-30(31)41-38(42)25-10-8-9-23(21-25)35(39)24-16-17-26-28-18-19-29-27-11-2-5-14-33(27)44-37(29)36(28)43(32(26)22-24)34-15-6-7-20-40-34/h2-22,35H,1H3.
What are the key properties of 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole?
2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 588.71 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140952155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).