acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate

C47H41N11O4 — CID 139134176

IUPACacetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate
SMILESCC#N.O.O=C(NCCN(CCNC(=O)c1ccc2ccc3cccnc3c2n1)CCNC(=O)c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C45H36N10O3.C2H3N.H2O/c56-43(34-16-13-31-10-7-28-4-1-19-46-37(28)40(31)52-34)49-22-25-55(26-23-50-44(57)35-17-14-32-11-8-29-5-2-20-47-38(29)41(32)53-35)27-24-51-45(58)36-18-15-33-12-9-30-6-3-21-48-39(30)42(33)54-36;1-2-3;/h1-21H,22-27H2,(H,49,56)(H,50,57)(H,51,58);1H3;1H2
InChIKeyAIBQBIHIEAZSBP-UHFFFAOYSA-N
MW823.92 g/mol
LogP5.57
Rot. Bonds12

About acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate

acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate (PubChem CID 139134176) has the molecular formula C47H41N11O4 and a molecular weight of 823.92 g/mol. Its IUPAC name is acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate.

Molecular Properties

Compound Nameacetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate
PubChem CID139134176
Molecular FormulaC47H41N11O4
Molecular Weight823.92 g/mol
Exact Mass823.33
IUPAC Nameacetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate
SMILESCC#N.O.O=C(NCCN(CCNC(=O)c1ccc2ccc3cccnc3c2n1)CCNC(=O)c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C45H36N10O3.C2H3N.H2O/c56-43(34-16-13-31-10-7-28-4-1-19-46-37(28)40(31)52-34)49-22-25-55(26-23-50-44(57)35-17-14-32-11-8-29-5-2-20-47-38(29)41(32)53-35)27-24-51-45(58)36-18-15-33-12-9-30-6-3-21-48-39(30)42(33)54-36;1-2-3;/h1-21H,22-27H2,(H,49,56)(H,50,57)(H,51,58);1H3;1H2
InChIKeyAIBQBIHIEAZSBP-UHFFFAOYSA-N
XLogP5.57
TPSA223.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.92
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate with MolForge

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Related Compounds

Phen-DC 3
CID 44449504
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
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Phen-DC6
CID 124201739
9-methyl-N-[3-[4-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]piperazin-1-yl]propyl]phenazine-1-carboxamide
CID 10841827
9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide
CID 10556377
(S)-N-(8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl)benzamide
CID 9824244
(S)-N-(8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl)quinoline-2-carboxamide
CID 11202558
(S)-N-(8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl)quinoline-2-carboxamide
CID 11454564
N-(2-aminophenyl)-4-(1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl)benzamide
CID 16006776
N-hydroxy-N',N'-bis[2-oxo-2-(quinolin-8-ylamino)ethyl]heptanediamide
CID 44457003
N-[4-(4-quinolin-3-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
CID 57873513
6-N-[4-(dimethylamino)-1,2-dimethylquinolin-1-ium-6-yl]-2-N-(1-methylquinolin-1-ium-6-yl)pyridine-2,6-dicarboxamide
CID 58984392

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate?
The IUPAC name of acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate (CID 139134176) is acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate.
What is the SMILES notation for acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate?
The canonical SMILES for acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate is CC#N.O.O=C(NCCN(CCNC(=O)c1ccc2ccc3cccnc3c2n1)CCNC(=O)c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate?
The InChIKey is AIBQBIHIEAZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N10O3.C2H3N.H2O/c56-43(34-16-13-31-10-7-28-4-1-19-46-37(28)40(31)52-34)49-22-25-55(26-23-50-44(57)35-17-14-32-11-8-29-5-2-20-47-38(29)41(32)53-35)27-24-51-45(58)36-18-15-33-12-9-30-6-3-21-48-39(30)42(33)54-36;1-2-3;/h1-21H,22-27H2,(H,49,56)(H,50,57)(H,51,58);1H3;1H2.
What are the key properties of acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate?
acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate has a molecular weight of 823.92 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[2-[bis[2-(1,10-phenanthroline-2-carbonylamino)ethyl]amino]ethyl]-1,10-phenanthroline-2-carboxamide;hydrate is sourced from PubChem (CID 139134176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).