3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

C42H27N7 — CID 58536530

IUPAC3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESc1ccc(-c2ccc(C3=NC4=NC(c5ccc(-c6ccccc6)cc5)=NC5=NC(c6ccc(-c7ccccc7)cc6)=NC(=N3)N45)cc2)cc1
InChIInChI=1S/C42H27N7/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37-43-40-45-38(35-24-18-32(19-25-35)29-12-6-2-7-13-29)47-42-48-39(46-41(44-37)49(40)42)36-26-20-33(21-27-36)30-14-8-3-9-15-30/h1-27H
InChIKeyAOBFERMWLKWUMU-UHFFFAOYSA-N
MW629.73 g/mol
LogP8.74
Rot. Bonds6

About 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene

3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (PubChem CID 58536530) has the molecular formula C42H27N7 and a molecular weight of 629.73 g/mol. Its IUPAC name is 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
PubChem CID58536530
Molecular FormulaC42H27N7
Molecular Weight629.73 g/mol
Exact Mass629.23
IUPAC Name3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene
SMILESc1ccc(-c2ccc(C3=NC4=NC(c5ccc(-c6ccccc6)cc5)=NC5=NC(c6ccc(-c7ccccc7)cc6)=NC(=N3)N45)cc2)cc1
InChIInChI=1S/C42H27N7/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37-43-40-45-38(35-24-18-32(19-25-35)29-12-6-2-7-13-29)47-42-48-39(46-41(44-37)49(40)42)36-26-20-33(21-27-36)30-14-8-3-9-15-30/h1-27H
InChIKeyAOBFERMWLKWUMU-UHFFFAOYSA-N
XLogP8.74
TPSA77.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene (CID 58536530) is 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is c1ccc(-c2ccc(C3=NC4=NC(c5ccc(-c6ccccc6)cc5)=NC5=NC(c6ccc(-c7ccccc7)cc6)=NC(=N3)N45)cc2)cc1.
What is the InChIKey of 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
The InChIKey is AOBFERMWLKWUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N7/c1-4-10-28(11-5-1)31-16-22-34(23-17-31)37-43-40-45-38(35-24-18-32(19-25-35)29-12-6-2-7-13-29)47-42-48-39(46-41(44-37)49(40)42)36-26-20-33(21-27-36)30-14-8-3-9-15-30/h1-27H.
What are the key properties of 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene?
3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene has a molecular weight of 629.73 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tris(4-phenylphenyl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 58536530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).