3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene

C34H38N2 — CID 619890

IUPAC3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene
SMILESCc1ccc(C)c(N2Cc3ccccc3CN(c3cc(C)ccc3C)Cc3c(C)ccc(C)c3C2)c1
InChIInChI=1S/C34H38N2/c1-23-11-13-27(5)33(17-23)35-19-29-9-7-8-10-30(29)20-36(34-18-24(2)12-14-28(34)6)22-32-26(4)16-15-25(3)31(32)21-35/h7-18H,19-22H2,1-6H3
InChIKeyVLHNUTFXXDJWIG-UHFFFAOYSA-N
MW474.69 g/mol
LogP8.26
Rot. Bonds2

About 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene

3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene (PubChem CID 619890) has the molecular formula C34H38N2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene.

Molecular Properties

Compound Name3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene
PubChem CID619890
Molecular FormulaC34H38N2
Molecular Weight474.69 g/mol
Exact Mass474.30
IUPAC Name3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene
SMILESCc1ccc(C)c(N2Cc3ccccc3CN(c3cc(C)ccc3C)Cc3c(C)ccc(C)c3C2)c1
InChIInChI=1S/C34H38N2/c1-23-11-13-27(5)33(17-23)35-19-29-9-7-8-10-30(29)20-36(34-18-24(2)12-14-28(34)6)22-32-26(4)16-15-25(3)31(32)21-35/h7-18H,19-22H2,1-6H3
InChIKeyVLHNUTFXXDJWIG-UHFFFAOYSA-N
XLogP8.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene?
The IUPAC name of 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene (CID 619890) is 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene.
What is the SMILES notation for 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene?
The canonical SMILES for 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene is Cc1ccc(C)c(N2Cc3ccccc3CN(c3cc(C)ccc3C)Cc3c(C)ccc(C)c3C2)c1.
What is the InChIKey of 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene?
The InChIKey is VLHNUTFXXDJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2/c1-23-11-13-27(5)33(17-23)35-19-29-9-7-8-10-30(29)20-36(34-18-24(2)12-14-28(34)6)22-32-26(4)16-15-25(3)31(32)21-35/h7-18H,19-22H2,1-6H3.
What are the key properties of 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene?
3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene has a molecular weight of 474.69 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-bis(2,5-dimethylphenyl)-6,9-dimethyl-3,12-diazatricyclo[12.4.0.05,10]octadeca-1(18),5,7,9,14,16-hexaene is sourced from PubChem (CID 619890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).