5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine

C30H26F2N6O2 — CID 87160235

IUPAC5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(F)c(F)c4)c4ccccc4nc-3cc2Nc2ccc(N=O)cn2)CC1
InChIInChI=1S/C30H26F2N6O2/c1-40-21-10-6-18(7-11-21)34-26-16-29-27(15-25(26)36-30-13-8-19(37-39)17-33-30)35-24-4-2-3-5-28(24)38(29)20-9-12-22(31)23(32)14-20/h2-5,8-9,12-18,21H,6-7,10-11H2,1H3,(H,33,36)/b34-26+
InChIKeyFXZQKOYVPQZKNG-JJNGWGCYSA-N
MW540.57 g/mol
LogP6.80
Rot. Bonds6

About 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine

5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine (PubChem CID 87160235) has the molecular formula C30H26F2N6O2 and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine
PubChem CID87160235
Molecular FormulaC30H26F2N6O2
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Name5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(F)c(F)c4)c4ccccc4nc-3cc2Nc2ccc(N=O)cn2)CC1
InChIInChI=1S/C30H26F2N6O2/c1-40-21-10-6-18(7-11-21)34-26-16-29-27(15-25(26)36-30-13-8-19(37-39)17-33-30)35-24-4-2-3-5-28(24)38(29)20-9-12-22(31)23(32)14-20/h2-5,8-9,12-18,21H,6-7,10-11H2,1H3,(H,33,36)/b34-26+
InChIKeyFXZQKOYVPQZKNG-JJNGWGCYSA-N
XLogP6.80
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine?
The IUPAC name of 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine (CID 87160235) is 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(F)c(F)c4)c4ccccc4nc-3cc2Nc2ccc(N=O)cn2)CC1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine?
The InChIKey is FXZQKOYVPQZKNG-JJNGWGCYSA-N. The full InChI is InChI=1S/C30H26F2N6O2/c1-40-21-10-6-18(7-11-21)34-26-16-29-27(15-25(26)36-30-13-8-19(37-39)17-33-30)35-24-4-2-3-5-28(24)38(29)20-9-12-22(31)23(32)14-20/h2-5,8-9,12-18,21H,6-7,10-11H2,1H3,(H,33,36)/b34-26+.
What are the key properties of 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine?
5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine has a molecular weight of 540.57 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-(4-methoxycyclohexyl)imino-N-(5-nitroso-2-pyridinyl)phenazin-2-amine is sourced from PubChem (CID 87160235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).