3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform

C40H30Cl3N5S — CID 139199577

IUPAC3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform
SMILESCCCCn1c(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C39H29N5S.CHCl3/c1-2-3-23-43-38-29-15-10-22-41-36(29)35-28(14-9-21-40-35)37(38)42-39(43)34-20-19-33(45-34)25-17-18-32-30(24-25)27-13-7-8-16-31(27)44(32)26-11-5-4-6-12-26;2-1(3)4/h4-22,24H,2-3,23H2,1H3;1H
InChIKeyVADHKXKTESSLGS-UHFFFAOYSA-N
MW719.14 g/mol
LogP12.41
Rot. Bonds6

About 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform

3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform (PubChem CID 139199577) has the molecular formula C40H30Cl3N5S and a molecular weight of 719.14 g/mol. Its IUPAC name is 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform.

Molecular Properties

Compound Name3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform
PubChem CID139199577
Molecular FormulaC40H30Cl3N5S
Molecular Weight719.14 g/mol
Exact Mass717.13
IUPAC Name3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform
SMILESCCCCn1c(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C39H29N5S.CHCl3/c1-2-3-23-43-38-29-15-10-22-41-36(29)35-28(14-9-21-40-35)37(38)42-39(43)34-20-19-33(45-34)25-17-18-32-30(24-25)27-13-7-8-16-31(27)44(32)26-11-5-4-6-12-26;2-1(3)4/h4-22,24H,2-3,23H2,1H3;1H
InChIKeyVADHKXKTESSLGS-UHFFFAOYSA-N
XLogP12.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.14
LogP ≤ 512.41
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
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
2,3-Bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157566
2,3-Bis[4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157596
2,3-Bis[4-(7-fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69319131
2,3-Bis[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
CID 69324012
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
2-[4-(Diethylamino)phenyl]-1-ethylimidazo[4,5-f][1,10]phenanthroline
CID 101239314

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform?
The IUPAC name of 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform (CID 139199577) is 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform.
What is the SMILES notation for 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform?
The canonical SMILES for 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform is CCCCn1c(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl.
What is the InChIKey of 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform?
The InChIKey is VADHKXKTESSLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5S.CHCl3/c1-2-3-23-43-38-29-15-10-22-41-36(29)35-28(14-9-21-40-35)37(38)42-39(43)34-20-19-33(45-34)25-17-18-32-30(24-25)27-13-7-8-16-31(27)44(32)26-11-5-4-6-12-26;2-1(3)4/h4-22,24H,2-3,23H2,1H3;1H.
What are the key properties of 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform?
3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform has a molecular weight of 719.14 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[5-(9-phenylcarbazol-3-yl)thiophen-2-yl]imidazo[4,5-f][1,10]phenanthroline;chloroform is sourced from PubChem (CID 139199577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).