7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

C24H19Cl2N5O — CID 25098370

IUPAC7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12
InChIInChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-7-6-8-14(25)11-13)19(27-20)15-9-4-5-10-18(15)26/h4-12H,1-3H3,(H,30,32)
InChIKeyJKWQGCBWERHCKC-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.90
Rot. Bonds2

About 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (PubChem CID 25098370) has the molecular formula C24H19Cl2N5O and a molecular weight of 464.36 g/mol. Its IUPAC name is 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.

Molecular Properties

Compound Name7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
PubChem CID25098370
Molecular FormulaC24H19Cl2N5O
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12
InChIInChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-7-6-8-14(25)11-13)19(27-20)15-9-4-5-10-18(15)26/h4-12H,1-3H3,(H,30,32)
InChIKeyJKWQGCBWERHCKC-UHFFFAOYSA-N
XLogP5.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The IUPAC name of 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (CID 25098370) is 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.
What is the SMILES notation for 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The canonical SMILES for 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3cccc(Cl)c3)cc2c2n[nH]c(=O)n12.
What is the InChIKey of 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The InChIKey is JKWQGCBWERHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-7-6-8-14(25)11-13)19(27-20)15-9-4-5-10-18(15)26/h4-12H,1-3H3,(H,30,32).
What are the key properties of 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one has a molecular weight of 464.36 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-11-(2-chlorophenyl)-12-(3-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is sourced from PubChem (CID 25098370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).