6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide

C48H57N5O — CID 18739612

IUPAC6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide
SMILES[C-]#[N+]c1c(CC2C(C3(C)CCCCC3)CC(C)CC2C2(C)CCCCC2)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H57N5O/c1-33-22-24-35(25-23-33)44-50-45-39(32-38-40(47(3)26-14-8-15-27-47)30-34(2)31-41(38)48(4)28-16-9-17-29-48)42(49-5)43(53(45)51-44)46(54)52(36-18-10-6-11-19-36)37-20-12-7-13-21-37/h6-7,10-13,18-25,34,38,40-41H,8-9,14-17,26-32H2,1-4H3,(H,50,51)
InChIKeyVGZWCUHTCTZDAU-UHFFFAOYSA-N
MW720.02 g/mol
LogP12.93
Rot. Bonds8

About 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide

6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide (PubChem CID 18739612) has the molecular formula C48H57N5O and a molecular weight of 720.02 g/mol. Its IUPAC name is 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide
PubChem CID18739612
Molecular FormulaC48H57N5O
Molecular Weight720.02 g/mol
Exact Mass719.46
IUPAC Name6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide
SMILES[C-]#[N+]c1c(CC2C(C3(C)CCCCC3)CC(C)CC2C2(C)CCCCC2)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H57N5O/c1-33-22-24-35(25-23-33)44-50-45-39(32-38-40(47(3)26-14-8-15-27-47)30-34(2)31-41(38)48(4)28-16-9-17-29-48)42(49-5)43(53(45)51-44)46(54)52(36-18-10-6-11-19-36)37-20-12-7-13-21-37/h6-7,10-13,18-25,34,38,40-41H,8-9,14-17,26-32H2,1-4H3,(H,50,51)
InChIKeyVGZWCUHTCTZDAU-UHFFFAOYSA-N
XLogP12.93
TPSA57.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.02
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide?
The IUPAC name of 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide (CID 18739612) is 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide is [C-]#[N+]c1c(CC2C(C3(C)CCCCC3)CC(C)CC2C2(C)CCCCC2)c2nc(-c3ccc(C)cc3)[nH]n2c1C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide?
The InChIKey is VGZWCUHTCTZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N5O/c1-33-22-24-35(25-23-33)44-50-45-39(32-38-40(47(3)26-14-8-15-27-47)30-34(2)31-41(38)48(4)28-16-9-17-29-48)42(49-5)43(53(45)51-44)46(54)52(36-18-10-6-11-19-36)37-20-12-7-13-21-37/h6-7,10-13,18-25,34,38,40-41H,8-9,14-17,26-32H2,1-4H3,(H,50,51).
What are the key properties of 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide?
6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide has a molecular weight of 720.02 g/mol, XLogP of 12.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-7-[[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl]methyl]-2-(4-methylphenyl)-N,N-diphenyl-3H-pyrrolo[1,2-b][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 18739612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).