4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide

C33H22BrN3 — CID 171457310

IUPAC4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2ccccc2c2ccccc12)c1ccccc1)c1ccc(Br)c2ccccc12
InChIInChI=1S/C33H22BrN3/c34-31-19-18-30(28-16-8-9-17-29(28)31)32(35)37-33(22-10-2-1-3-11-22)36-21-24-20-23-12-4-5-13-25(23)27-15-7-6-14-26(24)27/h1-21,35H/b35-32+,36-21+,37-33+
InChIKeyLKVINWWNUGFSQD-UPLUKKSCSA-N
MW540.46 g/mol
LogP8.80
Rot. Bonds3

About 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide

4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide (PubChem CID 171457310) has the molecular formula C33H22BrN3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide.

Molecular Properties

Compound Name4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide
PubChem CID171457310
Molecular FormulaC33H22BrN3
Molecular Weight540.46 g/mol
Exact Mass539.10
IUPAC Name4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2ccccc2c2ccccc12)c1ccccc1)c1ccc(Br)c2ccccc12
InChIInChI=1S/C33H22BrN3/c34-31-19-18-30(28-16-8-9-17-29(28)31)32(35)37-33(22-10-2-1-3-11-22)36-21-24-20-23-12-4-5-13-25(23)27-15-7-6-14-26(24)27/h1-21,35H/b35-32+,36-21+,37-33+
InChIKeyLKVINWWNUGFSQD-UPLUKKSCSA-N
XLogP8.80
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide
CID 156624019
N-[(dibenzofuran-1-ylmethylideneamino)-[3-phenyl-5-(3-phenylphenyl)phenyl]methylidene]dibenzofuran-4-carboximidamide
CID 176831362
N'-(benzenecarboximidoyl)-N-benzylidene-12,12,13,13-tetramethylnaphtho[1,2-b]phenanthrene-2-carboximidamide
CID 163720978
N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-phenylmethylidene]dibenzothiophene-4-carboximidamide
CID 155789203
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
(Z)-N'-[[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]methylidene]-3-phenanthren-9-yl-1-phenylprop-2-ene-1,3-diimine
CID 176834998
9-Phenanthrenoselenocarboxamide
CID 6329602
2-[(E)-phenanthren-9-ylmethylideneamino]guanidine
CID 45481167
4-(3-carbazol-9-ylcarbazol-9-yl)-N-[[(3,5-diphenylphenyl)methylideneamino]-phenylmethylidene]-3,5-diphenylbenzenecarboximidamide
CID 167401485
1-bromo-4-(2,2-diphenylethenyl)naphthalene
CID 142672723
N-[phenyl-[(3-triphenylsilylcarbazol-9-yl)methylideneamino]methylidene]benzenecarboximidamide
CID 169044297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide?
The IUPAC name of 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide (CID 171457310) is 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide.
What is the SMILES notation for 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide?
The canonical SMILES for 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide is [H]/N=C(/N=C(/N=C/c1cc2ccccc2c2ccccc12)c1ccccc1)c1ccc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide?
The InChIKey is LKVINWWNUGFSQD-UPLUKKSCSA-N. The full InChI is InChI=1S/C33H22BrN3/c34-31-19-18-30(28-16-8-9-17-29(28)31)32(35)37-33(22-10-2-1-3-11-22)36-21-24-20-23-12-4-5-13-25(23)27-15-7-6-14-26(24)27/h1-21,35H/b35-32+,36-21+,37-33+.
What are the key properties of 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide?
4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide has a molecular weight of 540.46 g/mol, XLogP of 8.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(phenanthren-9-ylmethylideneamino)-phenylmethylidene]naphthalene-1-carboximidamide is sourced from PubChem (CID 171457310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).