10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

C39H22FN3S2 — CID 176644138

IUPAC10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3cc4ccccc4cc32)c2sc3ccccc3c12
InChIInChI=1S/C39H22FN3S2/c1-21-16-17-32(37-35(21)25-10-4-5-15-34(25)44-37)43-33-19-23-9-3-2-8-22(23)18-31(33)41-38(43)26-12-6-11-24-27-20-28-29(40)13-7-14-30(28)42-39(27)45-36(24)26/h2-20H,1H3
InChIKeySLPJITGXGJPKGP-UHFFFAOYSA-N
MW615.76 g/mol
LogP11.58
Rot. Bonds2

About 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline

10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (PubChem CID 176644138) has the molecular formula C39H22FN3S2 and a molecular weight of 615.76 g/mol. Its IUPAC name is 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
PubChem CID176644138
Molecular FormulaC39H22FN3S2
Molecular Weight615.76 g/mol
Exact Mass615.12
IUPAC Name10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline
SMILESCc1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3cc4ccccc4cc32)c2sc3ccccc3c12
InChIInChI=1S/C39H22FN3S2/c1-21-16-17-32(37-35(21)25-10-4-5-15-34(25)44-37)43-33-19-23-9-3-2-8-22(23)18-31(33)41-38(43)26-12-6-11-24-27-20-28-29(40)13-7-14-30(28)42-39(27)45-36(24)26/h2-20H,1H3
InChIKeySLPJITGXGJPKGP-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

14-(4-phenylquinazolin-2-yl)-14H-benzo[c]benzo[4,5]thieno[2,3-a]carbazole
CID 89712268
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545707
9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-35-phenyl-12-thia-9,35-diazanonacyclo[18.15.0.02,10.03,8.011,19.013,18.021,34.022,27.028,33]pentatriaconta-1,3,5,7,10,13,15,17,19,21(34),22,24,26,28,30,32-hexadecaene
CID 118634449
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276739
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276740
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276757
5-Dibenzothiophen-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340764
7-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-4-yl]-10-phenylindolo[1,2-a]benzimidazole
CID 121419645
32-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-3-thia-32-azaoctacyclo[19.11.0.02,14.04,13.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),4(13),5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene
CID 132080958
5-[10-(2,6-Difluoro-3-pyridinyl)anthracen-9-yl]-20-phenyl-9-thia-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene
CID 132244378

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline (CID 176644138) is 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is Cc1ccc(-n2c(-c3cccc4c3sc3nc5cccc(F)c5cc34)nc3cc4ccccc4cc32)c2sc3ccccc3c12.
What is the InChIKey of 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is SLPJITGXGJPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22FN3S2/c1-21-16-17-32(37-35(21)25-10-4-5-15-34(25)44-37)43-33-19-23-9-3-2-8-22(23)18-31(33)41-38(43)26-12-6-11-24-27-20-28-29(40)13-7-14-30(28)42-39(27)45-36(24)26/h2-20H,1H3.
What are the key properties of 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline?
10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 615.76 g/mol, XLogP of 11.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-4-[3-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 176644138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).