2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C45H35N3O6 — CID 3518063

IUPAC2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2
InChIKeyMXMKVPASCWQRQO-UHFFFAOYSA-N
MW713.79 g/mol
LogP6.54
Rot. Bonds7

About 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 3518063) has the molecular formula C45H35N3O6 and a molecular weight of 713.79 g/mol. Its IUPAC name is 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID3518063
Molecular FormulaC45H35N3O6
Molecular Weight713.79 g/mol
Exact Mass713.25
IUPAC Name2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2
InChIKeyMXMKVPASCWQRQO-UHFFFAOYSA-N
XLogP6.54
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 3518063) is 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C2c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is MXMKVPASCWQRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3O6/c49-39-25-33(54-28-29-13-5-1-6-14-29)21-22-35(39)41-34-23-24-46-43(52)47(32-19-11-4-12-20-32)44(53)48(46)38(34)27-37-42(51)36(30-15-7-2-8-16-30)26-40(50)45(37,41)31-17-9-3-10-18-31/h1-23,25-26,37-38,41,49H,24,27-28H2.
What are the key properties of 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 713.79 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 3518063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).