N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine

C43H50N6 — CID 20734211

IUPACN,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine
SMILESC(=N/N(CCCCCN(/N=C/c1cc2c3c(c1)CCCN3CCC2)c1ccccc1)c1ccccc1)\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C43H50N6/c1-4-18-40(19-5-1)48(44-32-34-28-36-14-10-22-46-23-11-15-37(29-34)42(36)46)26-8-3-9-27-49(41-20-6-2-7-21-41)45-33-35-30-38-16-12-24-47-25-13-17-39(31-35)43(38)47/h1-2,4-7,18-21,28-33H,3,8-17,22-27H2/b44-32+,45-33+
InChIKeyVNHAAOCKPKYRCN-UHLGSUOTSA-N
MW650.92 g/mol
LogP8.64
Rot. Bonds12

About N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine

N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine (PubChem CID 20734211) has the molecular formula C43H50N6 and a molecular weight of 650.92 g/mol. Its IUPAC name is N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine.

Molecular Properties

Compound NameN,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine
PubChem CID20734211
Molecular FormulaC43H50N6
Molecular Weight650.92 g/mol
Exact Mass650.41
IUPAC NameN,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine
SMILESC(=N/N(CCCCCN(/N=C/c1cc2c3c(c1)CCCN3CCC2)c1ccccc1)c1ccccc1)\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C43H50N6/c1-4-18-40(19-5-1)48(44-32-34-28-36-14-10-22-46-23-11-15-37(29-34)42(36)46)26-8-3-9-27-49(41-20-6-2-7-21-41)45-33-35-30-38-16-12-24-47-25-13-17-39(31-35)43(38)47/h1-2,4-7,18-21,28-33H,3,8-17,22-27H2/b44-32+,45-33+
InChIKeyVNHAAOCKPKYRCN-UHLGSUOTSA-N
XLogP8.64
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The IUPAC name of N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine (CID 20734211) is N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine.
What is the SMILES notation for N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The canonical SMILES for N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine is C(=N/N(CCCCCN(/N=C/c1cc2c3c(c1)CCCN3CCC2)c1ccccc1)c1ccccc1)\c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine?
The InChIKey is VNHAAOCKPKYRCN-UHLGSUOTSA-N. The full InChI is InChI=1S/C43H50N6/c1-4-18-40(19-5-1)48(44-32-34-28-36-14-10-22-46-23-11-15-37(29-34)42(36)46)26-8-3-9-27-49(41-20-6-2-7-21-41)45-33-35-30-38-16-12-24-47-25-13-17-39(31-35)43(38)47/h1-2,4-7,18-21,28-33H,3,8-17,22-27H2/b44-32+,45-33+.
What are the key properties of N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine?
N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine has a molecular weight of 650.92 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-N,N'-diphenylpentane-1,5-diamine is sourced from PubChem (CID 20734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).