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

C30H34N4 — CID 22249480

IUPAC3-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccccc1
InChIInChI=1S/C30H34N4/c1-7-8-14-25-17-26-22(5)31-29-28(27-20(3)15-19(2)16-21(27)4)23(6)32-34(29)30(26)33(25)18-24-12-10-9-11-13-24/h9-13,15-17H,7-8,14,18H2,1-6H3
InChIKeyRUBFEABULSUDDT-UHFFFAOYSA-N
MW450.63 g/mol
LogP7.28
Rot. Bonds6

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

3-benzyl-4-butyl-7,11-dimethyl-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 22249480) has the molecular formula C30H34N4 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-benzyl-4-butyl-7,11-dimethyl-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-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249480
Molecular FormulaC30H34N4
Molecular Weight450.63 g/mol
Exact Mass450.28
IUPAC Name3-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccccc1
InChIInChI=1S/C30H34N4/c1-7-8-14-25-17-26-22(5)31-29-28(27-20(3)15-19(2)16-21(27)4)23(6)32-34(29)30(26)33(25)18-24-12-10-9-11-13-24/h9-13,15-17H,7-8,14,18H2,1-6H3
InChIKeyRUBFEABULSUDDT-UHFFFAOYSA-N
XLogP7.28
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-4-butyl-7,11-dimethyl-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-benzyl-4-butyl-7,11-dimethyl-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-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249480) is 3-benzyl-4-butyl-7,11-dimethyl-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-benzyl-4-butyl-7,11-dimethyl-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-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-butyl-7,11-dimethyl-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 RUBFEABULSUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4/c1-7-8-14-25-17-26-22(5)31-29-28(27-20(3)15-19(2)16-21(27)4)23(6)32-34(29)30(26)33(25)18-24-12-10-9-11-13-24/h9-13,15-17H,7-8,14,18H2,1-6H3.
What are the key properties of 3-benzyl-4-butyl-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-benzyl-4-butyl-7,11-dimethyl-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 450.63 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-butyl-7,11-dimethyl-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 22249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).