11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile

C28H23N5O2 — CID 139214601

IUPAC11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCCC2)n2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C28H23N5O2/c29-17-23-24-15-12-20-9-8-19-5-4-16-30-26(19)27(20)32(24)28(31-21-6-2-1-3-7-21)25(23)18-10-13-22(14-11-18)33(34)35/h4-5,8-16,21,31H,1-3,6-7H2
InChIKeyMUPRHVUKPYWCMS-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.83
Rot. Bonds4

About 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile

11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile (PubChem CID 139214601) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile.

Molecular Properties

Compound Name11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile
PubChem CID139214601
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCCC2)n2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C28H23N5O2/c29-17-23-24-15-12-20-9-8-19-5-4-16-30-26(19)27(20)32(24)28(31-21-6-2-1-3-7-21)25(23)18-10-13-22(14-11-18)33(34)35/h4-5,8-16,21,31H,1-3,6-7H2
InChIKeyMUPRHVUKPYWCMS-UHFFFAOYSA-N
XLogP6.83
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile?
The IUPAC name of 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile (CID 139214601) is 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile.
What is the SMILES notation for 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile?
The canonical SMILES for 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(NC2CCCCC2)n2c1ccc1ccc3cccnc3c12.
What is the InChIKey of 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile?
The InChIKey is MUPRHVUKPYWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c29-17-23-24-15-12-20-9-8-19-5-4-16-30-26(19)27(20)32(24)28(31-21-6-2-1-3-7-21)25(23)18-10-13-22(14-11-18)33(34)35/h4-5,8-16,21,31H,1-3,6-7H2.
What are the key properties of 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile?
11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclohexylamino)-10-(4-nitrophenyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carbonitrile is sourced from PubChem (CID 139214601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).