5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile

C47H42N4O — CID 130252643

IUPAC5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile
SMILESCCCCCCNc1ccc(-c2ccc3c4c2c(C#N)ccc4c(=O)n2c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4nc32)cc1
InChIInChI=1S/C47H42N4O/c1-6-7-8-9-24-49-35-19-16-32(17-20-35)36-22-23-37-44-38(21-18-33(27-48)43(36)44)47(52)51-40-26-34(41-28(2)12-10-13-29(41)3)25-39(45(40)50-46(37)51)42-30(4)14-11-15-31(42)5/h10-23,25-26,49H,6-9,24H2,1-5H3
InChIKeyPVZMNAOJHRGVDI-UHFFFAOYSA-N
MW678.88 g/mol
LogP11.69
Rot. Bonds9

About 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile

5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile (PubChem CID 130252643) has the molecular formula C47H42N4O and a molecular weight of 678.88 g/mol. Its IUPAC name is 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile.

Molecular Properties

Compound Name5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile
PubChem CID130252643
Molecular FormulaC47H42N4O
Molecular Weight678.88 g/mol
Exact Mass678.34
IUPAC Name5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile
SMILESCCCCCCNc1ccc(-c2ccc3c4c2c(C#N)ccc4c(=O)n2c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4nc32)cc1
InChIInChI=1S/C47H42N4O/c1-6-7-8-9-24-49-35-19-16-32(17-20-35)36-22-23-37-44-38(21-18-33(27-48)43(36)44)47(52)51-40-26-34(41-28(2)12-10-13-29(41)3)25-39(45(40)50-46(37)51)42-30(4)14-11-15-31(42)5/h10-23,25-26,49H,6-9,24H2,1-5H3
InChIKeyPVZMNAOJHRGVDI-UHFFFAOYSA-N
XLogP11.69
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile?
The IUPAC name of 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile (CID 130252643) is 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile.
What is the SMILES notation for 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile?
The canonical SMILES for 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile is CCCCCCNc1ccc(-c2ccc3c4c2c(C#N)ccc4c(=O)n2c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4nc32)cc1.
What is the InChIKey of 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile?
The InChIKey is PVZMNAOJHRGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O/c1-6-7-8-9-24-49-35-19-16-32(17-20-35)36-22-23-37-44-38(21-18-33(27-48)43(36)44)47(52)51-40-26-34(41-28(2)12-10-13-29(41)3)25-39(45(40)50-46(37)51)42-30(4)14-11-15-31(42)5/h10-23,25-26,49H,6-9,24H2,1-5H3.
What are the key properties of 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile?
5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile has a molecular weight of 678.88 g/mol, XLogP of 11.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(2,6-dimethylphenyl)-17-[4-(hexylamino)phenyl]-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene-15-carbonitrile is sourced from PubChem (CID 130252643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).