3-benzyl-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

C29H28N4 — CID 22250015

IUPAC3-benzyl-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)nn3c2n1Cc1ccccc1
InChIInChI=1S/C29H28N4/c1-7-11-24-16-25-21(5)30-28-27(26-19(3)14-18(2)15-20(26)4)22(6)31-33(28)29(25)32(24)17-23-12-9-8-10-13-23/h8-10,12-16H,17H2,1-6H3
InChIKeyCOTLLGOMLNTEGR-UHFFFAOYSA-N
MW432.57 g/mol
LogP6.31
Rot. Bonds3

About 3-benzyl-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-benzyl-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 22250015) has the molecular formula C29H28N4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-benzyl-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-benzyl-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 CID22250015
Molecular FormulaC29H28N4
Molecular Weight432.57 g/mol
Exact Mass432.23
IUPAC Name3-benzyl-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)nn3c2n1Cc1ccccc1
InChIInChI=1S/C29H28N4/c1-7-11-24-16-25-21(5)30-28-27(26-19(3)14-18(2)15-20(26)4)22(6)31-33(28)29(25)32(24)17-23-12-9-8-10-13-23/h8-10,12-16H,17H2,1-6H3
InChIKeyCOTLLGOMLNTEGR-UHFFFAOYSA-N
XLogP6.31
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-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-benzyl-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-benzyl-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 22250015) is 3-benzyl-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-benzyl-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-benzyl-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)nn3c2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-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 COTLLGOMLNTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4/c1-7-11-24-16-25-21(5)30-28-27(26-19(3)14-18(2)15-20(26)4)22(6)31-33(28)29(25)32(24)17-23-12-9-8-10-13-23/h8-10,12-16H,17H2,1-6H3.
What are the key properties of 3-benzyl-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-benzyl-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 432.57 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-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 22250015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).