(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide

C35H26N6 — CID 144914625

IUPAC(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)N1c2ccccc2-c2nc3ccccc3n2-c2ccccc21)c1ccccc1
InChIInChI=1S/C35H26N6/c1-36-33(26-16-6-3-7-17-26)39-35(37-24-25-14-4-2-5-15-25)41-29-20-10-8-18-27(29)34-38-28-19-9-11-21-30(28)40(34)31-22-12-13-23-32(31)41/h2-23H,1,24H2/b37-35+,39-33-
InChIKeyLRVDCFYFHUAIDL-UWMUDHCESA-N
MW530.64 g/mol
LogP7.85
Rot. Bonds3

About (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide

(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide (PubChem CID 144914625) has the molecular formula C35H26N6 and a molecular weight of 530.64 g/mol. Its IUPAC name is (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide.

Molecular Properties

Compound Name(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide
PubChem CID144914625
Molecular FormulaC35H26N6
Molecular Weight530.64 g/mol
Exact Mass530.22
IUPAC Name(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide
SMILESC=N/C(=N\C(=N/Cc1ccccc1)N1c2ccccc2-c2nc3ccccc3n2-c2ccccc21)c1ccccc1
InChIInChI=1S/C35H26N6/c1-36-33(26-16-6-3-7-17-26)39-35(37-24-25-14-4-2-5-15-25)41-29-20-10-8-18-27(29)34-38-28-19-9-11-21-30(28)40(34)31-22-12-13-23-32(31)41/h2-23H,1,24H2/b37-35+,39-33-
InChIKeyLRVDCFYFHUAIDL-UWMUDHCESA-N
XLogP7.85
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide with MolForge

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Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3,10,20-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,21,23,25,27-tridecaene-20-carboximidamide
CID 144705384
8,8'-spirobi[15,22-diaza-8-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene]
CID 162503288
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884
8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene
CID 118363229
2-phenyl-1-[2-[4-[2-(2-phenylbenzimidazol-1-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 155186007
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-[7-(4-phenylcarbazol-9-yl)dibenzofuran-1-yl]benzenecarboximidamide
CID 166988287
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142515878
lithium 2-(1-phenylbenzimidazol-2-yl)phenolate
CID 118618865

Frequently Asked Questions

What is the IUPAC name of (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide?
The IUPAC name of (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide (CID 144914625) is (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide.
What is the SMILES notation for (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide?
The canonical SMILES for (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide is C=N/C(=N\C(=N/Cc1ccccc1)N1c2ccccc2-c2nc3ccccc3n2-c2ccccc21)c1ccccc1.
What is the InChIKey of (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide?
The InChIKey is LRVDCFYFHUAIDL-UWMUDHCESA-N. The full InChI is InChI=1S/C35H26N6/c1-36-33(26-16-6-3-7-17-26)39-35(37-24-25-14-4-2-5-15-25)41-29-20-10-8-18-27(29)34-38-28-19-9-11-21-30(28)40(34)31-22-12-13-23-32(31)41/h2-23H,1,24H2/b37-35+,39-33-.
What are the key properties of (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide?
(NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide has a molecular weight of 530.64 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8,15,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(22),2,4,6,9,11,13,16,18,20-decaene-8-carboximidamide is sourced from PubChem (CID 144914625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).