N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide

C29H25N5 — CID 145299508

IUPACN-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccccc1)c1cncc(N2/C=C\C=C/C(=C)C(=C)c3ccccc3/C=C\2)c1
InChIInChI=1S/C29H25N5/c1-21-10-8-9-16-34(17-15-23-11-6-7-14-27(23)22(21)2)26-18-25(19-32-20-26)29(31)33-28(30)24-12-4-3-5-13-24/h3-20H,1-2H2,(H3,30,31,33)/b10-8-,16-9-,17-15-
InChIKeyMTBIPDVEVFQTTE-KUZMAAJPSA-N
MW443.55 g/mol
LogP5.94
Rot. Bonds3

About N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide

N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide (PubChem CID 145299508) has the molecular formula C29H25N5 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide
PubChem CID145299508
Molecular FormulaC29H25N5
Molecular Weight443.55 g/mol
Exact Mass443.21
IUPAC NameN-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N=C(/N)c1ccccc1)c1cncc(N2/C=C\C=C/C(=C)C(=C)c3ccccc3/C=C\2)c1
InChIInChI=1S/C29H25N5/c1-21-10-8-9-16-34(17-15-23-11-6-7-14-27(23)22(21)2)26-18-25(19-32-20-26)29(31)33-28(30)24-12-4-3-5-13-24/h3-20H,1-2H2,(H3,30,31,33)/b10-8-,16-9-,17-15-
InChIKeyMTBIPDVEVFQTTE-KUZMAAJPSA-N
XLogP5.94
TPSA78.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[amino-(4-phenylphenyl)methylidene]-5-benzo[c]carbazol-7-ylpyridine-3-carboximidamide;toluene
CID 145313054
N-[amino-(3-phenylphenyl)methylidene]-5-benzo[c]carbazol-7-ylpyridine-3-carboximidamide;toluene
CID 145299401
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
CID 145212338
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide
CID 146551315
N'-(benzenecarboximidoyl)-2-carbazol-9-ylbenzenecarboximidamide
CID 142318949
N-[amino(phenyl)methylidene]-3-(14-oxa-17-azahexacyclo[13.11.0.02,7.08,13.016,24.018,23]hexacosa-1(15),2,4,6,8,10,12,16(24),18,20,22,25-dodecaen-17-yl)benzenecarboximidamide
CID 144914923

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide (CID 145299508) is N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide is [H]/N=C(\N=C(/N)c1ccccc1)c1cncc(N2/C=C\C=C/C(=C)C(=C)c3ccccc3/C=C\2)c1.
What is the InChIKey of N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide?
The InChIKey is MTBIPDVEVFQTTE-KUZMAAJPSA-N. The full InChI is InChI=1S/C29H25N5/c1-21-10-8-9-16-34(17-15-23-11-6-7-14-27(23)22(21)2)26-18-25(19-32-20-26)29(31)33-28(30)24-12-4-3-5-13-24/h3-20H,1-2H2,(H3,30,31,33)/b10-8-,16-9-,17-15-.
What are the key properties of N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide?
N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide has a molecular weight of 443.55 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-5-[(2Z,5Z,7Z)-9,10-dimethylidene-4-azabicyclo[9.4.0]pentadeca-1(15),2,5,7,11,13-hexaen-4-yl]pyridine-3-carboximidamide is sourced from PubChem (CID 145299508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).