N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide

C41H38Cl2N4O — CID 169208467

IUPACN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
SMILESCN(C)C1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1
InChIInChI=1S/C41H38Cl2N4O/c1-46(2)33-24-21-28(22-25-33)40(48)44-39-34-27-29(38-35(42)19-12-20-36(38)43)23-26-37(34)47(45-39)41(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3,(H,44,45,48)
InChIKeyMXUUMSJVEANBKF-UHFFFAOYSA-N
MW673.69 g/mol
LogP9.91
Rot. Bonds8

About N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide

N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide (PubChem CID 169208467) has the molecular formula C41H38Cl2N4O and a molecular weight of 673.69 g/mol. Its IUPAC name is N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
PubChem CID169208467
Molecular FormulaC41H38Cl2N4O
Molecular Weight673.69 g/mol
Exact Mass672.24
IUPAC NameN-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
SMILESCN(C)C1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1
InChIInChI=1S/C41H38Cl2N4O/c1-46(2)33-24-21-28(22-25-33)40(48)44-39-34-27-29(38-35(42)19-12-20-36(38)43)23-26-37(34)47(45-39)41(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3,(H,44,45,48)
InChIKeyMXUUMSJVEANBKF-UHFFFAOYSA-N
XLogP9.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide (CID 169208467) is N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide is CN(C)C1CCC(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4c(Cl)cccc4Cl)cc23)CC1.
What is the InChIKey of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The InChIKey is MXUUMSJVEANBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N4O/c1-46(2)33-24-21-28(22-25-33)40(48)44-39-34-27-29(38-35(42)19-12-20-36(38)43)23-26-37(34)47(45-39)41(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3,(H,44,45,48).
What are the key properties of N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide has a molecular weight of 673.69 g/mol, XLogP of 9.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 169208467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).