4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid

C56H52N2O4 — CID 88859761

IUPAC4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid
SMILESC=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2ccc(C(=O)O)cc2)C5=O)cc1
InChIInChI=1S/C56H52N2O4/c1-33(2)31-55(6,7)35-15-21-37(22-16-35)57(38-23-17-36(18-24-38)56(8,9)32-54(3,4)5)47-30-29-41-43-26-28-46-50-45(27-25-42(49(43)50)40-11-10-12-44(47)48(40)41)51(59)58(52(46)60)39-19-13-34(14-20-39)53(61)62/h10-30H,1,31-32H2,2-9H3,(H,61,62)
InChIKeyWCELIXJRJCJBSX-UHFFFAOYSA-N
MW817.04 g/mol
LogP14.66
Rot. Bonds10

About 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid

4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid (PubChem CID 88859761) has the molecular formula C56H52N2O4 and a molecular weight of 817.04 g/mol. Its IUPAC name is 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid
PubChem CID88859761
Molecular FormulaC56H52N2O4
Molecular Weight817.04 g/mol
Exact Mass816.39
IUPAC Name4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid
SMILESC=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2ccc(C(=O)O)cc2)C5=O)cc1
InChIInChI=1S/C56H52N2O4/c1-33(2)31-55(6,7)35-15-21-37(22-16-35)57(38-23-17-36(18-24-38)56(8,9)32-54(3,4)5)47-30-29-41-43-26-28-46-50-45(27-25-42(49(43)50)40-11-10-12-44(47)48(40)41)51(59)58(52(46)60)39-19-13-34(14-20-39)53(61)62/h10-30H,1,31-32H2,2-9H3,(H,61,62)
InChIKeyWCELIXJRJCJBSX-UHFFFAOYSA-N
XLogP14.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid?
The IUPAC name of 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid (CID 88859761) is 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid is C=C(C)CC(C)(C)c1ccc(N(c2ccc(C(C)(C)CC(C)(C)C)cc2)c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)C(=O)N(c2ccc(C(=O)O)cc2)C5=O)cc1.
What is the InChIKey of 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid?
The InChIKey is WCELIXJRJCJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2O4/c1-33(2)31-55(6,7)35-15-21-37(22-16-35)57(38-23-17-36(18-24-38)56(8,9)32-54(3,4)5)47-30-29-41-43-26-28-46-50-45(27-25-42(49(43)50)40-11-10-12-44(47)48(40)41)51(59)58(52(46)60)39-19-13-34(14-20-39)53(61)62/h10-30H,1,31-32H2,2-9H3,(H,61,62).
What are the key properties of 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid?
4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid has a molecular weight of 817.04 g/mol, XLogP of 14.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]benzoic acid is sourced from PubChem (CID 88859761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).