4-[3,5-bis(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]quinoline

C55H31NO2 — CID 126550908

About 4-[3,5-bis(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]quinoline

4-[3,5-bis(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]quinoline (PubChem CID 126550908) has the molecular formula C55H31NO2 and a molecular weight of 737.86 g/mol. Its IUPAC name is 4-[3,5-bis(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]quinoline.

Molecular Properties

• Compound Name: 4-[3,5-bis(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]quinoline
• PubChem CID: 126550908
• Molecular Formula: C55H31NO2
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.24
• IUPAC Name: 4-[3,5-bis(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]quinoline
• SMILES: c1ccc2c(c1)ccc1oc3c(-c4cc(-c5ccnc6ccccc56)cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cc4ccccc4c3c12
• InChI: InChI=1S/C55H31NO2/c1-5-15-40-32(11-1)21-23-48-50(40)52-42-17-7-3-13-34(42)30-45(54(52)57-48)37-27-36(39-25-26-56-47-20-10-9-19-44(39)47)28-38(29-37)46-31-35-14-4-8-18-43(35)53-51-41-16-6-2-12-33(41)22-24-49(51)58-55(46)53/h1-31H
• InChIKey: LPKDFZORMBLPNU-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(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]quinoline?

The IUPAC name of 4-[3,5-bis(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]quinoline (CID 126550908) is 4-[3,5-bis(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]quinoline.

What is the SMILES notation for 4-[3,5-bis(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]quinoline?

The canonical SMILES for 4-[3,5-bis(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]quinoline is c1ccc2c(c1)ccc1oc3c(-c4cc(-c5ccnc6ccccc56)cc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cc4ccccc4c3c12.

What is the InChIKey of 4-[3,5-bis(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]quinoline?

The InChIKey is LPKDFZORMBLPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H31NO2/c1-5-15-40-32(11-1)21-23-48-50(40)52-42-17-7-3-13-34(42)30-45(54(52)57-48)37-27-36(39-25-26-56-47-20-10-9-19-44(39)47)28-38(29-37)46-31-35-14-4-8-18-43(35)53-51-41-16-6-2-12-33(41)22-24-49(51)58-55(46)53/h1-31H.

What are the key properties of 4-[3,5-bis(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]quinoline?

4-[3,5-bis(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]quinoline has a molecular weight of 737.86 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(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]quinoline is sourced from PubChem (CID 126550908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).