N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline

C39H33N3 — CID 20746490

IUPACN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline
SMILESC(=C1c2ccccc2-c2ccccc21)c1ccc(N(/N=C/c2cc3c4c(c2)CCCN4CCC3)c2ccccc2)cc1
InChIInChI=1S/C39H33N3/c1-2-12-32(13-3-1)42(40-27-29-24-30-10-8-22-41-23-9-11-31(25-29)39(30)41)33-20-18-28(19-21-33)26-38-36-16-6-4-14-34(36)35-15-5-7-17-37(35)38/h1-7,12-21,24-27H,8-11,22-23H2/b40-27+
InChIKeyZSPQXGRVSFHWOA-WOQJSSNBSA-N
MW543.71 g/mol
LogP9.13
Rot. Bonds5

About N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline

N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline (PubChem CID 20746490) has the molecular formula C39H33N3 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline.

Molecular Properties

Compound NameN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline
PubChem CID20746490
Molecular FormulaC39H33N3
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC NameN-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline
SMILESC(=C1c2ccccc2-c2ccccc21)c1ccc(N(/N=C/c2cc3c4c(c2)CCCN4CCC3)c2ccccc2)cc1
InChIInChI=1S/C39H33N3/c1-2-12-32(13-3-1)42(40-27-29-24-30-10-8-22-41-23-9-11-31(25-29)39(30)41)33-20-18-28(19-21-33)26-38-36-16-6-4-14-34(36)35-15-5-7-17-37(35)38/h1-7,12-21,24-27H,8-11,22-23H2/b40-27+
InChIKeyZSPQXGRVSFHWOA-WOQJSSNBSA-N
XLogP9.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 59.13
H-Bond Donors ≤ 50
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline?
The IUPAC name of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline (CID 20746490) is N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline.
What is the SMILES notation for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline?
The canonical SMILES for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline is C(=C1c2ccccc2-c2ccccc21)c1ccc(N(/N=C/c2cc3c4c(c2)CCCN4CCC3)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline?
The InChIKey is ZSPQXGRVSFHWOA-WOQJSSNBSA-N. The full InChI is InChI=1S/C39H33N3/c1-2-12-32(13-3-1)42(40-27-29-24-30-10-8-22-41-23-9-11-31(25-29)39(30)41)33-20-18-28(19-21-33)26-38-36-16-6-4-14-34(36)35-15-5-7-17-37(35)38/h1-7,12-21,24-27H,8-11,22-23H2/b40-27+.
What are the key properties of N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline?
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline has a molecular weight of 543.71 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-4-(fluoren-9-ylidenemethyl)-N-phenylaniline is sourced from PubChem (CID 20746490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).