4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C28H26N4 — CID 91392909

IUPAC4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2nc(C)c3cc(-c4ccccc4)c(-c4ccc(C5CC(C)C5)cc4)nc3n2n1
InChIInChI=1S/C28H26N4/c1-17-13-23(14-17)20-9-11-22(12-10-20)27-25(21-7-5-4-6-8-21)16-24-19(3)29-26-15-18(2)31-32(26)28(24)30-27/h4-12,15-17,23H,13-14H2,1-3H3
InChIKeyHXXQOIANNYUKGH-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.74
Rot. Bonds3

About 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 91392909) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID91392909
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1cc2nc(C)c3cc(-c4ccccc4)c(-c4ccc(C5CC(C)C5)cc4)nc3n2n1
InChIInChI=1S/C28H26N4/c1-17-13-23(14-17)20-9-11-22(12-10-20)27-25(21-7-5-4-6-8-21)16-24-19(3)29-26-15-18(2)31-32(26)28(24)30-27/h4-12,15-17,23H,13-14H2,1-3H3
InChIKeyHXXQOIANNYUKGH-UHFFFAOYSA-N
XLogP6.74
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 91392909) is 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1cc2nc(C)c3cc(-c4ccccc4)c(-c4ccc(C5CC(C)C5)cc4)nc3n2n1.
What is the InChIKey of 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is HXXQOIANNYUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1-17-13-23(14-17)20-9-11-22(12-10-20)27-25(21-7-5-4-6-8-21)16-24-19(3)29-26-15-18(2)31-32(26)28(24)30-27/h4-12,15-17,23H,13-14H2,1-3H3.
What are the key properties of 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 418.54 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-12-[4-(3-methylcyclobutyl)phenyl]-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 91392909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).