18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

C35H20ClNO — CID 176631270

About 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (PubChem CID 176631270) has the molecular formula C35H20ClNO and a molecular weight of 506.00 g/mol. Its IUPAC name is 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• PubChem CID: 176631270
• Molecular Formula: C35H20ClNO
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.12
• IUPAC Name: 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
• SMILES: Clc1cccc2c(-c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)cccc12
• InChI: InChI=1S/C35H20ClNO/c36-30-11-5-9-28-26(8-4-10-29(28)30)24-16-18-27-25(20-24)15-14-21-12-13-22-17-19-31-34(33(22)32(21)27)38-35(37-31)23-6-2-1-3-7-23/h1-20H
• InChIKey: YOTKBQRQKFYPFH-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The IUPAC name of 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (CID 176631270) is 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

What is the SMILES notation for 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The canonical SMILES for 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is Clc1cccc2c(-c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)cccc12.

What is the InChIKey of 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

The InChIKey is YOTKBQRQKFYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20ClNO/c36-30-11-5-9-28-26(8-4-10-29(28)30)24-16-18-27-25(20-24)15-14-21-12-13-22-17-19-31-34(33(22)32(21)27)38-35(37-31)23-6-2-1-3-7-23/h1-20H.

What are the key properties of 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?

18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene has a molecular weight of 506.00 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(5-chloronaphthalen-1-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 176631270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).