8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C29H29N3 — CID 59344164

IUPAC8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c(-c2cnc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cnc2n3C)c(C)c1
InChIInChI=1S/C29H29N3/c1-16-8-18(3)26(19(4)9-16)22-12-24-25-13-23(27-20(5)10-17(2)11-21(27)6)15-31-29(25)32(7)28(24)30-14-22/h8-15H,1-7H3
InChIKeyJCVFHWYZQGNTPW-UHFFFAOYSA-N
MW419.57 g/mol
LogP7.31
Rot. Bonds2

About 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59344164) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59344164
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC Name8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(C)c(-c2cnc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cnc2n3C)c(C)c1
InChIInChI=1S/C29H29N3/c1-16-8-18(3)26(19(4)9-16)22-12-24-25-13-23(27-20(5)10-17(2)11-21(27)6)15-31-29(25)32(7)28(24)30-14-22/h8-15H,1-7H3
InChIKeyJCVFHWYZQGNTPW-UHFFFAOYSA-N
XLogP7.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59344164) is 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(C)c(-c2cnc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cnc2n3C)c(C)c1.
What is the InChIKey of 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JCVFHWYZQGNTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3/c1-16-8-18(3)26(19(4)9-16)22-12-24-25-13-23(27-20(5)10-17(2)11-21(27)6)15-31-29(25)32(7)28(24)30-14-22/h8-15H,1-7H3.
What are the key properties of 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 419.57 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59344164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).