N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C31H27Cl2N3O — CID 45132306

IUPACN-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC3)cc1C
InChIInChI=1S/C31H27Cl2N3O/c1-19-11-12-22(16-20(19)2)28-24-10-6-7-15-35-27(21-8-4-3-5-9-21)18-36(31(24)35)29(28)30(37)34-23-13-14-25(32)26(33)17-23/h3-5,8-9,11-14,16-18H,6-7,10,15H2,1-2H3,(H,34,37)
InChIKeyRYJHZTPWBOCTKG-UHFFFAOYSA-N
MW528.48 g/mol
LogP8.59
Rot. Bonds4

About N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 45132306) has the molecular formula C31H27Cl2N3O and a molecular weight of 528.48 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID45132306
Molecular FormulaC31H27Cl2N3O
Molecular Weight528.48 g/mol
Exact Mass527.15
IUPAC NameN-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC3)cc1C
InChIInChI=1S/C31H27Cl2N3O/c1-19-11-12-22(16-20(19)2)28-24-10-6-7-15-35-27(21-8-4-3-5-9-21)18-36(31(24)35)29(28)30(37)34-23-13-14-25(32)26(33)17-23/h3-5,8-9,11-14,16-18H,6-7,10,15H2,1-2H3,(H,34,37)
InChIKeyRYJHZTPWBOCTKG-UHFFFAOYSA-N
XLogP8.59
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
6-(3,4-dimethylphenyl)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638207
6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3718504
2-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-N-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44666413
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2005090
N-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132310
6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638163
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-N-(3-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132332
2-(3,4-dichlorophenyl)-N,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2063151
N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34319716
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 45132306) is N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC3)cc1C.
What is the InChIKey of N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is RYJHZTPWBOCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O/c1-19-11-12-22(16-20(19)2)28-24-10-6-7-15-35-27(21-8-4-3-5-9-21)18-36(31(24)35)29(28)30(37)34-23-13-14-25(32)26(33)17-23/h3-5,8-9,11-14,16-18H,6-7,10,15H2,1-2H3,(H,34,37).
What are the key properties of N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 8.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 45132306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).