9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine

C49H29NO — CID 118332304

About 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine

9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine (PubChem CID 118332304) has the molecular formula C49H29NO and a molecular weight of 647.78 g/mol. Its IUPAC name is 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine
• PubChem CID: 118332304
• Molecular Formula: C49H29NO
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.22
• IUPAC Name: 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine
• SMILES: c1ccc(-c2nc3ccccc3c3c2ccc2c(-c4cccc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cccc23)cc1
• InChI: InChI=1S/C49H29NO/c1-2-13-31(14-3-1)48-41-26-25-38-35(21-11-22-39(38)45(41)40-20-8-9-23-43(40)50-48)32-16-10-17-33(28-32)42-29-34-15-5-7-19-37(34)47-46-36-18-6-4-12-30(36)24-27-44(46)51-49(42)47/h1-29H
• InChIKey: SMRRUTLPOPVZGO-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	13.75
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 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine?

The IUPAC name of 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine (CID 118332304) is 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine.

What is the SMILES notation for 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine?

The canonical SMILES for 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2nc3ccccc3c3c2ccc2c(-c4cccc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cccc23)cc1.

What is the InChIKey of 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine?

The InChIKey is SMRRUTLPOPVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NO/c1-2-13-31(14-3-1)48-41-26-25-38-35(21-11-22-39(38)45(41)40-20-8-9-23-43(40)50-48)32-16-10-17-33(28-32)42-29-34-15-5-7-19-37(34)47-46-36-18-6-4-12-30(36)24-27-44(46)51-49(42)47/h1-29H.

What are the key properties of 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine?

9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 647.78 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).