11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

C34H19N5O2 — CID 118390362

IUPAC11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2nccnc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23
InChIInChI=1S/C34H19N5O2/c40-33-30-28(35-11-13-37-30)26-18-25(19-27-29-31(38-14-12-36-29)34(41)39(33)32(26)27)24-16-22(20-7-3-1-4-8-20)15-23(17-24)21-9-5-2-6-10-21/h1-19H
InChIKeyKAYJSRSAPXYQKD-UHFFFAOYSA-N
MW529.56 g/mol
LogP6.14
Rot. Bonds3

About 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione

11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390362) has the molecular formula C34H19N5O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390362
Molecular FormulaC34H19N5O2
Molecular Weight529.56 g/mol
Exact Mass529.15
IUPAC Name11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2nccnc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23
InChIInChI=1S/C34H19N5O2/c40-33-30-28(35-11-13-37-30)26-18-25(19-27-29-31(38-14-12-36-29)34(41)39(33)32(26)27)24-16-22(20-7-3-1-4-8-20)15-23(17-24)21-9-5-2-6-10-21/h1-19H
InChIKeyKAYJSRSAPXYQKD-UHFFFAOYSA-N
XLogP6.14
TPSA90.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390362) is 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2nccnc2c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc3c4nccnc4c(=O)n1c23.
What is the InChIKey of 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is KAYJSRSAPXYQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N5O2/c40-33-30-28(35-11-13-37-30)26-18-25(19-27-29-31(38-14-12-36-29)34(41)39(33)32(26)27)24-16-22(20-7-3-1-4-8-20)15-23(17-24)21-9-5-2-6-10-21/h1-19H.
What are the key properties of 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione?
11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 529.56 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-diphenylphenyl)-1,4,7,15,18-pentazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).