6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene

C27H25N3 — CID 59573126

IUPAC6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene
SMILESCc1cnc2c(c1)CCCc1cc(C)cnc1N2c1ccccc1-c1ccccc1
InChIInChI=1S/C27H25N3/c1-19-15-22-11-8-12-23-16-20(2)18-29-27(23)30(26(22)28-17-19)25-14-7-6-13-24(25)21-9-4-3-5-10-21/h3-7,9-10,13-18H,8,11-12H2,1-2H3
InChIKeyUIALQBWECZPQOG-UHFFFAOYSA-N
MW391.52 g/mol
LogP6.72
Rot. Bonds2

About 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene

6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene (PubChem CID 59573126) has the molecular formula C27H25N3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene.

Molecular Properties

Compound Name6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene
PubChem CID59573126
Molecular FormulaC27H25N3
Molecular Weight391.52 g/mol
Exact Mass391.20
IUPAC Name6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene
SMILESCc1cnc2c(c1)CCCc1cc(C)cnc1N2c1ccccc1-c1ccccc1
InChIInChI=1S/C27H25N3/c1-19-15-22-11-8-12-23-16-20(2)18-29-27(23)30(26(22)28-17-19)25-14-7-6-13-24(25)21-9-4-3-5-10-21/h3-7,9-10,13-18H,8,11-12H2,1-2H3
InChIKeyUIALQBWECZPQOG-UHFFFAOYSA-N
XLogP6.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene?
The IUPAC name of 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene (CID 59573126) is 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene.
What is the SMILES notation for 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene?
The canonical SMILES for 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene is Cc1cnc2c(c1)CCCc1cc(C)cnc1N2c1ccccc1-c1ccccc1.
What is the InChIKey of 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene?
The InChIKey is UIALQBWECZPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3/c1-19-15-22-11-8-12-23-16-20(2)18-29-27(23)30(26(22)28-17-19)25-14-7-6-13-24(25)21-9-4-3-5-10-21/h3-7,9-10,13-18H,8,11-12H2,1-2H3.
What are the key properties of 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene?
6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene has a molecular weight of 391.52 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dimethyl-2-(2-phenylphenyl)-2,4,16-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene is sourced from PubChem (CID 59573126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).