3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform

C34H25Cl3N4S2 — CID 139199583

IUPAC3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform
SMILESCCCCn1c(-c2ccc(-c3cccc4c3sc3ccccc34)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C33H24N4S2.CHCl3/c1-2-3-19-37-31-24-13-8-18-35-29(24)28-23(12-7-17-34-28)30(31)36-33(37)27-16-15-26(38-27)22-11-6-10-21-20-9-4-5-14-25(20)39-32(21)22;2-1(3)4/h4-18H,2-3,19H2,1H3;1H
InChIKeyYVBFUVKOPBVIBE-UHFFFAOYSA-N
MW660.10 g/mol
LogP11.68
Rot. Bonds5

About 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform

3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform (PubChem CID 139199583) has the molecular formula C34H25Cl3N4S2 and a molecular weight of 660.10 g/mol. Its IUPAC name is 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform.

Molecular Properties

Compound Name3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform
PubChem CID139199583
Molecular FormulaC34H25Cl3N4S2
Molecular Weight660.10 g/mol
Exact Mass658.06
IUPAC Name3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform
SMILESCCCCn1c(-c2ccc(-c3cccc4c3sc3ccccc34)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C33H24N4S2.CHCl3/c1-2-3-19-37-31-24-13-8-18-35-29(24)28-23(12-7-17-34-28)30(31)36-33(37)27-16-15-26(38-27)22-11-6-10-21-20-9-4-5-14-25(20)39-32(21)22;2-1(3)4/h4-18H,2-3,19H2,1H3;1H
InChIKeyYVBFUVKOPBVIBE-UHFFFAOYSA-N
XLogP11.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.10
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134132267
3-Cyclohexyl-2-thiophen-2-ylimidazo[4,5-g]quinoline
CID 127035539
Tld-1433
CID 145722627
2-(Thiophen-2-yl)-1h-imidazo[4,5-f][1,10]-phenanthroline
CID 46206870
1-Methyl-2-(9-anthryl)imidazo[4,5-f]-[1,10]phenanthroline
CID 58995814
3-Isocyano-6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole
CID 140850527
12-[5-(4-Fluoropyrimidin-2-yl)naphthalen-1-yl]-21-thia-1,7,12-triazaoctacyclo[15.13.1.02,11.03,8.013,31.018,30.020,28.022,27]hentriaconta-2(11),3(8),4,6,9,13,15,17(31),18(30),19,22,24,26,28-tetradecaene
CID 164039428
11-[4-(3-Fluoro-5-pyridin-3-ylphenyl)pyrido[3,4-d]pyrimidin-2-yl]-7-naphtho[1,2-b][1]benzothiol-8-ylbenzo[a]carbazole
CID 164829518
[7-[2-[4-[1-(2,6-Dimethyl-4-pyridinyl)-3-methylbenzimidazol-3-ium-2-yl]-7-fluoro-1-methyldibenzothiophen-3-yl]ethyl]-6-ethenyl-2-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
CID 174073872
[17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
CID 174080270
[11-[2,6-Di(propan-2-yl)phenyl]-18-(4-fluorophenyl)-3-methylidene-15-thia-4-aza-11,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-5,7,9,11,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080604
[18-(4-Fluorophenyl)-11-(4-fluoro-2-phenylnaphthalen-1-yl)-3-methylidene-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080611

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform?
The IUPAC name of 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform (CID 139199583) is 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform.
What is the SMILES notation for 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform?
The canonical SMILES for 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform is CCCCn1c(-c2ccc(-c3cccc4c3sc3ccccc34)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl.
What is the InChIKey of 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform?
The InChIKey is YVBFUVKOPBVIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4S2.CHCl3/c1-2-3-19-37-31-24-13-8-18-35-29(24)28-23(12-7-17-34-28)30(31)36-33(37)27-16-15-26(38-27)22-11-6-10-21-20-9-4-5-14-25(20)39-32(21)22;2-1(3)4/h4-18H,2-3,19H2,1H3;1H.
What are the key properties of 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform?
3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform has a molecular weight of 660.10 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(5-dibenzothiophen-4-ylthiophen-2-yl)imidazo[4,5-f][1,10]phenanthroline;chloroform is sourced from PubChem (CID 139199583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).