N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine

C30H27BrClN5O — CID 66805758

IUPACN-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1
InChIInChI=1S/C30H27BrClN5O/c1-38-24-12-8-21(9-13-24)34-27-16-30-28(15-26(27)35-22-14-19(31)17-33-18-22)36-25-4-2-3-5-29(25)37(30)23-10-6-20(32)7-11-23/h2-7,10-11,14-18,21,24,35H,8-9,12-13H2,1H3/b34-27+
InChIKeyZBXFCYPBJBNOFH-DNGXXSEMSA-N
MW588.94 g/mol
LogP7.54
Rot. Bonds5

About N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine

N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine (PubChem CID 66805758) has the molecular formula C30H27BrClN5O and a molecular weight of 588.94 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine.

Molecular Properties

Compound NameN-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine
PubChem CID66805758
Molecular FormulaC30H27BrClN5O
Molecular Weight588.94 g/mol
Exact Mass587.11
IUPAC NameN-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine
SMILESCOC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1
InChIInChI=1S/C30H27BrClN5O/c1-38-24-12-8-21(9-13-24)34-27-16-30-28(15-26(27)35-22-14-19(31)17-33-18-22)36-25-4-2-3-5-29(25)37(30)23-10-6-20(32)7-11-23/h2-7,10-11,14-18,21,24,35H,8-9,12-13H2,1H3/b34-27+
InChIKeyZBXFCYPBJBNOFH-DNGXXSEMSA-N
XLogP7.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine?
The IUPAC name of N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine (CID 66805758) is N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine.
What is the SMILES notation for N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine?
The canonical SMILES for N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1.
What is the InChIKey of N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine?
The InChIKey is ZBXFCYPBJBNOFH-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H27BrClN5O/c1-38-24-12-8-21(9-13-24)34-27-16-30-28(15-26(27)35-22-14-19(31)17-33-18-22)36-25-4-2-3-5-29(25)37(30)23-10-6-20(32)7-11-23/h2-7,10-11,14-18,21,24,35H,8-9,12-13H2,1H3/b34-27+.
What are the key properties of N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine?
N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine has a molecular weight of 588.94 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-pyridinyl)-5-(4-chlorophenyl)-3-(4-methoxycyclohexyl)iminophenazin-2-amine is sourced from PubChem (CID 66805758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).