4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H19ClN6 — CID 2005236

IUPAC4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(C)(C)c1ccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)cc1
InChIInChI=1S/C22H19ClN6/c1-22(2,3)15-6-4-14(5-7-15)19-26-21-18-12-25-29(17-10-8-16(23)9-11-17)20(18)24-13-28(21)27-19/h4-13H,1-3H3
InChIKeyHKBFAMPMCOQNHT-UHFFFAOYSA-N
MW402.89 g/mol
LogP5.08
Rot. Bonds2

About 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2005236) has the molecular formula C22H19ClN6 and a molecular weight of 402.89 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2005236
Molecular FormulaC22H19ClN6
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC(C)(C)c1ccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)cc1
InChIInChI=1S/C22H19ClN6/c1-22(2,3)15-6-4-14(5-7-15)19-26-21-18-12-25-29(17-10-8-16(23)9-11-17)20(18)24-13-28(21)27-19/h4-13H,1-3H3
InChIKeyHKBFAMPMCOQNHT-UHFFFAOYSA-N
XLogP5.08
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2005236) is 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CC(C)(C)c1ccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HKBFAMPMCOQNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6/c1-22(2,3)15-6-4-14(5-7-15)19-26-21-18-12-25-29(17-10-8-16(23)9-11-17)20(18)24-13-28(21)27-19/h4-13H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 402.89 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 2005236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).