4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline

C25H17N5O — CID 4975022

IUPAC4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline
SMILESNc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIInChI=1S/C25H17N5O/c26-19-13-11-18(12-14-19)23-28-24-21-20(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)31-25(21)27-15-30(24)29-23/h1-15H,26H2
InChIKeyTZQLSDUWZPWJGI-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.45
Rot. Bonds3

About 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline

4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline (PubChem CID 4975022) has the molecular formula C25H17N5O and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline.

Molecular Properties

Compound Name4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline
PubChem CID4975022
Molecular FormulaC25H17N5O
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Name4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline
SMILESNc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIInChI=1S/C25H17N5O/c26-19-13-11-18(12-14-19)23-28-24-21-20(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)31-25(21)27-15-30(24)29-23/h1-15H,26H2
InChIKeyTZQLSDUWZPWJGI-UHFFFAOYSA-N
XLogP5.45
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline?
The IUPAC name of 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline (CID 4975022) is 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline.
What is the SMILES notation for 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline?
The canonical SMILES for 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline is Nc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1.
What is the InChIKey of 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline?
The InChIKey is TZQLSDUWZPWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O/c26-19-13-11-18(12-14-19)23-28-24-21-20(16-7-3-1-4-8-16)22(17-9-5-2-6-10-17)31-25(21)27-15-30(24)29-23/h1-15H,26H2.
What are the key properties of 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline?
4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline has a molecular weight of 403.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)aniline is sourced from PubChem (CID 4975022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).