9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide

C32H21ClN6O2 — CID 142473302

IUPAC9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide
SMILESC=Cc1cc(NC(=O)c2ccc3ccc4c(Cl)cc(C(=O)Nc5cnc6ccccc6c5)nc4c3n2)cnc1C=C
InChIInChI=1S/C32H21ClN6O2/c1-3-18-13-21(16-34-25(18)4-2)36-31(40)27-12-10-19-9-11-23-24(33)15-28(39-30(23)29(19)38-27)32(41)37-22-14-20-7-5-6-8-26(20)35-17-22/h3-17H,1-2H2,(H,36,40)(H,37,41)
InChIKeyMBPSJMIDKMAICX-UHFFFAOYSA-N
MW557.01 g/mol
LogP7.17
Rot. Bonds6

About 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide

9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 142473302) has the molecular formula C32H21ClN6O2 and a molecular weight of 557.01 g/mol. Its IUPAC name is 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

Compound Name9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide
PubChem CID142473302
Molecular FormulaC32H21ClN6O2
Molecular Weight557.01 g/mol
Exact Mass556.14
IUPAC Name9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide
SMILESC=Cc1cc(NC(=O)c2ccc3ccc4c(Cl)cc(C(=O)Nc5cnc6ccccc6c5)nc4c3n2)cnc1C=C
InChIInChI=1S/C32H21ClN6O2/c1-3-18-13-21(16-34-25(18)4-2)36-31(40)27-12-10-19-9-11-23-24(33)15-28(39-30(23)29(19)38-27)32(41)37-22-14-20-7-5-6-8-26(20)35-17-22/h3-17H,1-2H2,(H,36,40)(H,37,41)
InChIKeyMBPSJMIDKMAICX-UHFFFAOYSA-N
XLogP7.17
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-quinolin-3-ylbenzamide
CID 3284385
6-amino-N-quinolin-3-ylpyridine-2-carboxamide
CID 62805980
2-chloro-5-hydroxy-N-quinolin-3-ylbenzamide
CID 106501765
6-amino-3-chloro-N-quinolin-3-ylpyridine-2-carboxamide
CID 62805982
5-cyano-N-quinolin-3-ylpyridine-2-carboxamide
CID 63719125
6-chloro-N-quinolin-3-ylpyridine-3-carboxamide
CID 29330391
2-amino-3-chloro-N-quinolin-3-ylbenzamide
CID 115540223
1-(3,4-dichlorophenyl)-3-quinolin-3-ylurea
CID 2239305
2-amino-4-chloro-N-quinolin-3-ylbenzamide
CID 61111494
2-(quinolin-3-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697062
ethyl 6-(quinolin-3-ylcarbamoyl)pyridine-2-carboxylate
CID 4018923
4-methyl-N-quinolin-3-ylbenzamide
CID 974969

Frequently Asked Questions

What is the IUPAC name of 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide?
The IUPAC name of 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide (CID 142473302) is 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide.
What is the SMILES notation for 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide?
The canonical SMILES for 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide is C=Cc1cc(NC(=O)c2ccc3ccc4c(Cl)cc(C(=O)Nc5cnc6ccccc6c5)nc4c3n2)cnc1C=C.
What is the InChIKey of 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide?
The InChIKey is MBPSJMIDKMAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN6O2/c1-3-18-13-21(16-34-25(18)4-2)36-31(40)27-12-10-19-9-11-23-24(33)15-28(39-30(23)29(19)38-27)32(41)37-22-14-20-7-5-6-8-26(20)35-17-22/h3-17H,1-2H2,(H,36,40)(H,37,41).
What are the key properties of 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide?
9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 557.01 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[5,6-bis(ethenyl)-3-pyridinyl]-4-chloro-2-N-quinolin-3-yl-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 142473302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).