3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H30N4 — CID 22249901

IUPAC3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCC#Cc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCC
InChIInChI=1S/C26H30N4/c1-8-10-12-29-21(11-9-2)15-22-19(6)27-25-24(20(7)28-30(25)26(22)29)23-17(4)13-16(3)14-18(23)5/h13-15H,8,10,12H2,1-7H3
InChIKeyVRQCGJCGDCNRRK-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.06
Rot. Bonds4

About 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249901) has the molecular formula C26H30N4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249901
Molecular FormulaC26H30N4
Molecular Weight398.55 g/mol
Exact Mass398.25
IUPAC Name3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCC#Cc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCC
InChIInChI=1S/C26H30N4/c1-8-10-12-29-21(11-9-2)15-22-19(6)27-25-24(20(7)28-30(25)26(22)29)23-17(4)13-16(3)14-18(23)5/h13-15H,8,10,12H2,1-7H3
InChIKeyVRQCGJCGDCNRRK-UHFFFAOYSA-N
XLogP6.06
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249901) is 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CC#Cc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1CCCC.
What is the InChIKey of 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is VRQCGJCGDCNRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4/c1-8-10-12-29-21(11-9-2)15-22-19(6)27-25-24(20(7)28-30(25)26(22)29)23-17(4)13-16(3)14-18(23)5/h13-15H,8,10,12H2,1-7H3.
What are the key properties of 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 398.55 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7,11-dimethyl-4-prop-1-ynyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).