N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C27H20N4O — CID 6900050

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N/N=C/c1c2ccccc2cc2ccccc12)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C27H20N4O/c32-27(26-23-14-13-17-7-1-6-12-22(17)25(23)29-30-26)31-28-16-24-20-10-4-2-8-18(20)15-19-9-3-5-11-21(19)24/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32)/b28-16+
InChIKeyQYSJSIRKFILNOR-LQKURTRISA-N
MW416.48 g/mol
LogP5.25
Rot. Bonds3

About N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 6900050) has the molecular formula C27H20N4O and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID6900050
Molecular FormulaC27H20N4O
Molecular Weight416.48 g/mol
Exact Mass416.16
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(N/N=C/c1c2ccccc2cc2ccccc12)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C27H20N4O/c32-27(26-23-14-13-17-7-1-6-12-22(17)25(23)29-30-26)31-28-16-24-20-10-4-2-8-18(20)15-19-9-3-5-11-21(19)24/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32)/b28-16+
InChIKeyQYSJSIRKFILNOR-LQKURTRISA-N
XLogP5.25
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 696865
N-[(2-fluorophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 761334
N-[[4-(dimethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 1185033
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5402667
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4129367
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862138
N-[[4-(diethylamino)phenyl]methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 4522877
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 5450346
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862145
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 90486461
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 44721881

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 6900050) is N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is QYSJSIRKFILNOR-LQKURTRISA-N. The full InChI is InChI=1S/C27H20N4O/c32-27(26-23-14-13-17-7-1-6-12-22(17)25(23)29-30-26)31-28-16-24-20-10-4-2-8-18(20)15-19-9-3-5-11-21(19)24/h1-12,15-16H,13-14H2,(H,29,30)(H,31,32)/b28-16+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 6900050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).