5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene

C22H27N5 — CID 145353700

IUPAC5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(C)(C)c1nc2nc3nc(-c4ccc(C(C)(C)C)cc4)[nH]c3cc2[nH]1
InChIInChI=1S/C22H27N5/c1-7-22(5,6)20-24-16-12-15-18(26-19(16)27-20)25-17(23-15)13-8-10-14(11-9-13)21(2,3)4/h8-12H,7H2,1-6H3,(H2,23,24,25,26,27)
InChIKeyPTSPQOBKSAUCKM-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.49
Rot. Bonds3

About 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene

5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 145353700) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
PubChem CID145353700
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene
SMILESCCC(C)(C)c1nc2nc3nc(-c4ccc(C(C)(C)C)cc4)[nH]c3cc2[nH]1
InChIInChI=1S/C22H27N5/c1-7-22(5,6)20-24-16-12-15-18(26-19(16)27-20)25-17(23-15)13-8-10-14(11-9-13)21(2,3)4/h8-12H,7H2,1-6H3,(H2,23,24,25,26,27)
InChIKeyPTSPQOBKSAUCKM-UHFFFAOYSA-N
XLogP5.49
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene (CID 145353700) is 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene is CCC(C)(C)c1nc2nc3nc(-c4ccc(C(C)(C)C)cc4)[nH]c3cc2[nH]1.
What is the InChIKey of 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PTSPQOBKSAUCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-7-22(5,6)20-24-16-12-15-18(26-19(16)27-20)25-17(23-15)13-8-10-14(11-9-13)21(2,3)4/h8-12H,7H2,1-6H3,(H2,23,24,25,26,27).
What are the key properties of 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene?
5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 361.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-11-(2-methylbutan-2-yl)-2,4,6,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 145353700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).