5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline

C42H29NO2 — CID 138573784

About 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline

5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline (PubChem CID 138573784) has the molecular formula C42H29NO2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline.

Molecular Properties

• Compound Name: 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline
• PubChem CID: 138573784
• Molecular Formula: C42H29NO2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.22
• IUPAC Name: 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2cccc(-c4cccc5nc(-c6ccccc6)ccc45)c2)ccc1O3
• InChI: InChI=1S/C42H29NO2/c1-42(2)34-16-7-6-14-31(34)33-24-40-41(25-35(33)42)45-39-23-28(18-21-38(39)44-40)27-12-8-13-29(22-27)30-15-9-17-37-32(30)19-20-36(43-37)26-10-4-3-5-11-26/h3-25H,1-2H3
• InChIKey: FYXVKQOOLAMNAK-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline?

The IUPAC name of 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline (CID 138573784) is 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline.

What is the SMILES notation for 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline?

The canonical SMILES for 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2cccc(-c4cccc5nc(-c6ccccc6)ccc45)c2)ccc1O3.

What is the InChIKey of 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline?

The InChIKey is FYXVKQOOLAMNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NO2/c1-42(2)34-16-7-6-14-31(34)33-24-40-41(25-35(33)42)45-39-23-28(18-21-38(39)44-40)27-12-8-13-29(22-27)30-15-9-17-37-32(30)19-20-36(43-37)26-10-4-3-5-11-26/h3-25H,1-2H3.

What are the key properties of 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline?

5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline has a molecular weight of 579.70 g/mol, XLogP of 11.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline is sourced from PubChem (CID 138573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).