N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate

C24H18N4O2 — CID 139075394

IUPACN-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate
SMILESO.O=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H16N4O.H2O/c29-24(17-10-8-16(9-11-17)20-7-1-2-12-25-20)28-21-15-18-5-3-13-26-22(18)23-19(21)6-4-14-27-23;/h1-15H,(H,28,29);1H2
InChIKeyBPNBCJFDPDJASQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.27
Rot. Bonds3

About N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate

N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate (PubChem CID 139075394) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate.

Molecular Properties

Compound NameN-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate
PubChem CID139075394
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC NameN-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate
SMILESO.O=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H16N4O.H2O/c29-24(17-10-8-16(9-11-17)20-7-1-2-12-25-20)28-21-15-18-5-3-13-26-22(18)23-19(21)6-4-14-27-23;/h1-15H,(H,28,29);1H2
InChIKeyBPNBCJFDPDJASQ-UHFFFAOYSA-N
XLogP4.27
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phen-DC 3
CID 44449504
4-tert-butyl-N-(quinolin-3-yl)benzamide
CID 797382
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
Quinolinium dibromide
CID 162087
1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium
CID 128904
4-propyl-N-quinolin-3-ylbenzamide
CID 4298023
4-nonyl-N-quinolin-3-ylbenzamide
CID 4375060
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
CID 11430774
4-hexyl-N-quinolin-3-ylbenzamide
CID 44450347
N-(quinolin-6-yl)benzamide
CID 833617
Phen-DC6
CID 124201739
N,N-diethyl-4-(1-piperazinyl(8-quinolinyl)methyl)benzamide
CID 9801260

Frequently Asked Questions

What is the IUPAC name of N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate?
The IUPAC name of N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate (CID 139075394) is N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate.
What is the SMILES notation for N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate?
The canonical SMILES for N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate is O.O=C(Nc1cc2cccnc2c2ncccc12)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate?
The InChIKey is BPNBCJFDPDJASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O.H2O/c29-24(17-10-8-16(9-11-17)20-7-1-2-12-25-20)28-21-15-18-5-3-13-26-22(18)23-19(21)6-4-14-27-23;/h1-15H,(H,28,29);1H2.
What are the key properties of N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate?
N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate has a molecular weight of 394.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,10-phenanthrolin-5-yl)-4-pyridin-2-ylbenzamide;hydrate is sourced from PubChem (CID 139075394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).