1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine

C30H20N6O4 — CID 45146285

IUPAC1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(-c2cc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3)ncn2)cc1
InChIInChI=1S/C30H20N6O4/c37-35(38)29-7-3-1-5-23(29)18-31-25-13-9-21(10-14-25)27-17-28(34-20-33-27)22-11-15-26(16-12-22)32-19-24-6-2-4-8-30(24)36(39)40/h1-20H/b31-18+,32-19+
InChIKeyRIQCCWSSFOPIRY-QCPYDNSOSA-N
MW528.53 g/mol
LogP7.13
Rot. Bonds8

About 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine

1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine (PubChem CID 45146285) has the molecular formula C30H20N6O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine
PubChem CID45146285
Molecular FormulaC30H20N6O4
Molecular Weight528.53 g/mol
Exact Mass528.15
IUPAC Name1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(-c2cc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3)ncn2)cc1
InChIInChI=1S/C30H20N6O4/c37-35(38)29-7-3-1-5-23(29)18-31-25-13-9-21(10-14-25)27-17-28(34-20-33-27)22-11-15-26(16-12-22)32-19-24-6-2-4-8-30(24)36(39)40/h1-20H/b31-18+,32-19+
InChIKeyRIQCCWSSFOPIRY-QCPYDNSOSA-N
XLogP7.13
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 794265
N-(3-iodo-4-methylphenyl)-1-(2-nitrophenyl)methanimine
CID 1378215
1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine
CID 87673126
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
N-(3,5-dimethylphenyl)-1-(2-nitrophenyl)methanimine
CID 794546
1-(2-nitrophenyl)-N-(2-phenyl-3H-benzimidazol-5-yl)methanimine
CID 4067599
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
N-(3-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 4191287
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
5'-[(2-nitrophenyl)methylideneamino]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 135563988

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine?
The IUPAC name of 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine (CID 45146285) is 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine?
The canonical SMILES for 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine is O=[N+]([O-])c1ccccc1/C=N/c1ccc(-c2cc(-c3ccc(/N=C/c4ccccc4[N+](=O)[O-])cc3)ncn2)cc1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine?
The InChIKey is RIQCCWSSFOPIRY-QCPYDNSOSA-N. The full InChI is InChI=1S/C30H20N6O4/c37-35(38)29-7-3-1-5-23(29)18-31-25-13-9-21(10-14-25)27-17-28(34-20-33-27)22-11-15-26(16-12-22)32-19-24-6-2-4-8-30(24)36(39)40/h1-20H/b31-18+,32-19+.
What are the key properties of 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine?
1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine has a molecular weight of 528.53 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine is sourced from PubChem (CID 45146285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).