10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole

C41H31FN4S — CID 140951495

IUPAC10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole
SMILESCn1c(-c2cccc(C(F)c3ccc4c5ccc6c(c5n(-c5ccccn5)c4c3)C(C)(C)c3ccccc3S6)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4S/c1-41(2)30-13-4-7-16-34(30)47-35-21-20-29-28-19-18-26(24-33(28)46(39(29)37(35)41)36-17-8-9-22-43-36)38(42)25-11-10-12-27(23-25)40-44-31-14-5-6-15-32(31)45(40)3/h4-24,38H,1-3H3
InChIKeyASLYZKORKXODFM-UHFFFAOYSA-N
MW630.79 g/mol
LogP10.58
Rot. Bonds4

About 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole

10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole (PubChem CID 140951495) has the molecular formula C41H31FN4S and a molecular weight of 630.79 g/mol. Its IUPAC name is 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole.

Molecular Properties

Compound Name10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole
PubChem CID140951495
Molecular FormulaC41H31FN4S
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole
SMILESCn1c(-c2cccc(C(F)c3ccc4c5ccc6c(c5n(-c5ccccn5)c4c3)C(C)(C)c3ccccc3S6)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4S/c1-41(2)30-13-4-7-16-34(30)47-35-21-20-29-28-19-18-26(24-33(28)46(39(29)37(35)41)36-17-8-9-22-43-36)38(42)25-11-10-12-27(23-25)40-44-31-14-5-6-15-32(31)45(40)3/h4-24,38H,1-3H3
InChIKeyASLYZKORKXODFM-UHFFFAOYSA-N
XLogP10.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 86566481
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-a]carbazole
CID 90130580
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-a]carbazole
CID 90130685
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680
4-[5-(1-Cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline
CID 134202810
6-(1-Phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]pyridin-3-yl]carbazole-3-carbonitrile
CID 134343622
4-[6-(Benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline
CID 137440783
12-[6-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-11-(4-fluorophenyl)indolo[2,3-a]carbazole
CID 139478709
12-[3-(2-Fluorophenyl)quinoxalin-2-yl]-12,16,23-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 139495610
3-Isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 140850527
6-[1-[5-(1-Benzothiophen-2-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370260
6-[1-[5-(1-Benzothiophen-3-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
CID 141370307

Frequently Asked Questions

What is the IUPAC name of 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole?
The IUPAC name of 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole (CID 140951495) is 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole.
What is the SMILES notation for 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole?
The canonical SMILES for 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole is Cn1c(-c2cccc(C(F)c3ccc4c5ccc6c(c5n(-c5ccccn5)c4c3)C(C)(C)c3ccccc3S6)c2)nc2ccccc21.
What is the InChIKey of 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole?
The InChIKey is ASLYZKORKXODFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4S/c1-41(2)30-13-4-7-16-34(30)47-35-21-20-29-28-19-18-26(24-33(28)46(39(29)37(35)41)36-17-8-9-22-43-36)38(42)25-11-10-12-27(23-25)40-44-31-14-5-6-15-32(31)45(40)3/h4-24,38H,1-3H3.
What are the key properties of 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole?
10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole has a molecular weight of 630.79 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-13,13-dimethyl-12-pyridin-2-ylthiochromeno[3,2-a]carbazole is sourced from PubChem (CID 140951495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).