6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one

C35H22N4O2 — CID 22964663

IUPAC6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one
SMILESO=c1nc2oc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2c2nc3cc(-c4ccccc4)ccc3n12
InChIInChI=1S/C35H22N4O2/c40-35-37-34-29(33-36-30-21-24(17-19-31(30)39(33)35)23-10-4-1-5-11-23)20-25-16-18-28(22-32(25)41-34)38(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H
InChIKeyIEDFWRKPOQKAPN-UHFFFAOYSA-N
MW530.59 g/mol
LogP8.28
Rot. Bonds4

About 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one

6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one (PubChem CID 22964663) has the molecular formula C35H22N4O2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one.

Molecular Properties

Compound Name6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one
PubChem CID22964663
Molecular FormulaC35H22N4O2
Molecular Weight530.59 g/mol
Exact Mass530.17
IUPAC Name6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one
SMILESO=c1nc2oc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2c2nc3cc(-c4ccccc4)ccc3n12
InChIInChI=1S/C35H22N4O2/c40-35-37-34-29(33-36-30-21-24(17-19-31(30)39(33)35)23-10-4-1-5-11-23)20-25-16-18-28(22-32(25)41-34)38(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H
InChIKeyIEDFWRKPOQKAPN-UHFFFAOYSA-N
XLogP8.28
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one?
The IUPAC name of 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one (CID 22964663) is 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one.
What is the SMILES notation for 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one?
The canonical SMILES for 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one is O=c1nc2oc3cc(N(c4ccccc4)c4ccccc4)ccc3cc2c2nc3cc(-c4ccccc4)ccc3n12.
What is the InChIKey of 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one?
The InChIKey is IEDFWRKPOQKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O2/c40-35-37-34-29(33-36-30-21-24(17-19-31(30)39(33)35)23-10-4-1-5-11-23)20-25-16-18-28(22-32(25)41-34)38(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-22H.
What are the key properties of 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one?
6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one has a molecular weight of 530.59 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-17-(N-phenylanilino)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,12,15(20),16,18-nonaen-11-one is sourced from PubChem (CID 22964663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).