3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C23H28N4 — CID 56670271

IUPAC3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(CC)n1ccc2c(Cc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIInChI=1S/C23H28N4/c1-6-18(7-2)26-11-9-19-21(25-22-8-10-24-27(22)23(19)26)14-20-16(4)12-15(3)13-17(20)5/h8-13,18H,6-7,14H2,1-5H3
InChIKeySTZUQSKHHQPAIP-UHFFFAOYSA-N
MW360.51 g/mol
LogP5.56
Rot. Bonds5

About 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 56670271) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID56670271
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCC(CC)n1ccc2c(Cc3c(C)cc(C)cc3C)nc3ccnn3c21
InChIInChI=1S/C23H28N4/c1-6-18(7-2)26-11-9-19-21(25-22-8-10-24-27(22)23(19)26)14-20-16(4)12-15(3)13-17(20)5/h8-13,18H,6-7,14H2,1-5H3
InChIKeySTZUQSKHHQPAIP-UHFFFAOYSA-N
XLogP5.56
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 56670271) is 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-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-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCC(CC)n1ccc2c(Cc3c(C)cc(C)cc3C)nc3ccnn3c21.
What is the InChIKey of 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is STZUQSKHHQPAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c1-6-18(7-2)26-11-9-19-21(25-22-8-10-24-27(22)23(19)26)14-20-16(4)12-15(3)13-17(20)5/h8-13,18H,6-7,14H2,1-5H3.
What are the key properties of 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 360.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 56670271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).