4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform

C40H32Cl3N5S — CID 139199575

IUPAC4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform
SMILESCCCCn1c(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C39H31N5S.CHCl3/c1-2-3-26-43-38-32-17-11-25-41-36(32)35-31(16-10-24-40-35)37(38)42-39(43)34-23-22-33(45-34)27-18-20-30(21-19-27)44(28-12-6-4-7-13-28)29-14-8-5-9-15-29;2-1(3)4/h4-25H,2-3,26H2,1H3;1H
InChIKeyFQKVRCXYRHFDFL-UHFFFAOYSA-N
MW721.16 g/mol
LogP12.78
Rot. Bonds8

About 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform

4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform (PubChem CID 139199575) has the molecular formula C40H32Cl3N5S and a molecular weight of 721.16 g/mol. Its IUPAC name is 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform.

Molecular Properties

Compound Name4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform
PubChem CID139199575
Molecular FormulaC40H32Cl3N5S
Molecular Weight721.16 g/mol
Exact Mass719.14
IUPAC Name4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform
SMILESCCCCn1c(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl
InChIInChI=1S/C39H31N5S.CHCl3/c1-2-3-26-43-38-32-17-11-25-41-36(32)35-31(16-10-24-40-35)37(38)42-39(43)34-23-22-33(45-34)27-18-20-30(21-19-27)44(28-12-6-4-7-13-28)29-14-8-5-9-15-29;2-1(3)4/h4-25H,2-3,26H2,1H3;1H
InChIKeyFQKVRCXYRHFDFL-UHFFFAOYSA-N
XLogP12.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 512.78
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

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1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
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CID 89630595
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CID 127035539
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CID 172448005
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Tld-1433
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform?
The IUPAC name of 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform (CID 139199575) is 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform.
What is the SMILES notation for 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform?
The canonical SMILES for 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform is CCCCn1c(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)nc2c3cccnc3c3ncccc3c21.ClC(Cl)Cl.
What is the InChIKey of 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform?
The InChIKey is FQKVRCXYRHFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5S.CHCl3/c1-2-3-26-43-38-32-17-11-25-41-36(32)35-31(16-10-24-40-35)37(38)42-39(43)34-23-22-33(45-34)27-18-20-30(21-19-27)44(28-12-6-4-7-13-28)29-14-8-5-9-15-29;2-1(3)4/h4-25H,2-3,26H2,1H3;1H.
What are the key properties of 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform?
4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform has a molecular weight of 721.16 g/mol, XLogP of 12.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]-N,N-diphenylaniline;chloroform is sourced from PubChem (CID 139199575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).