3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole

C25H21N3O2 — CID 71530455

IUPAC3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H21N3O2/c1-2-3-16-27-24-22-11-7-5-9-20(22)19-8-4-6-10-21(19)23(24)26-25(27)17-12-14-18(15-13-17)28(29)30/h4-15H,2-3,16H2,1H3
InChIKeyIRQSPJNBGXMLRX-UHFFFAOYSA-N
MW395.46 g/mol
LogP6.72
Rot. Bonds5

About 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole

3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole (PubChem CID 71530455) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
PubChem CID71530455
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C25H21N3O2/c1-2-3-16-27-24-22-11-7-5-9-20(22)19-8-4-6-10-21(19)23(24)26-25(27)17-12-14-18(15-13-17)28(29)30/h4-15H,2-3,16H2,1H3
InChIKeyIRQSPJNBGXMLRX-UHFFFAOYSA-N
XLogP6.72
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(4-ethenylphenyl)-3-hexylphenanthro[9,10-d]imidazole
CID 101417685
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
CID 86065633
2-butyl-1-[(4-nitrophenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 90146175
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
2-butyl-5-(4-nitrophenyl)tetrazole
CID 122455237
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole?
The IUPAC name of 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole (CID 71530455) is 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole?
The canonical SMILES for 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole is CCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole?
The InChIKey is IRQSPJNBGXMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-3-16-27-24-22-11-7-5-9-20(22)19-8-4-6-10-21(19)23(24)26-25(27)17-12-14-18(15-13-17)28(29)30/h4-15H,2-3,16H2,1H3.
What are the key properties of 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole?
3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole has a molecular weight of 395.46 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 71530455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).