2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine

C38H27NO2 — CID 138573747

About 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine

2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine (PubChem CID 138573747) has the molecular formula C38H27NO2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine
• PubChem CID: 138573747
• Molecular Formula: C38H27NO2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4ccc(-c5ccccn5)cc4)cc2)cc1O3
• InChI: InChI=1S/C38H27NO2/c1-38(2)31-8-4-3-7-29(31)30-22-36-37(23-32(30)38)40-34-19-18-28(21-35(34)41-36)26-12-10-24(11-13-26)25-14-16-27(17-15-25)33-9-5-6-20-39-33/h3-23H,1-2H3
• InChIKey: BJJXTYXMJZXIFV-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine?

The IUPAC name of 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine (CID 138573747) is 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine.

What is the SMILES notation for 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine?

The canonical SMILES for 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1ccc(-c2ccc(-c4ccc(-c5ccccn5)cc4)cc2)cc1O3.

What is the InChIKey of 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine?

The InChIKey is BJJXTYXMJZXIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO2/c1-38(2)31-8-4-3-7-29(31)30-22-36-37(23-32(30)38)40-34-19-18-28(21-35(34)41-36)26-12-10-24(11-13-26)25-14-16-27(17-15-25)33-9-5-6-20-39-33/h3-23H,1-2H3.

What are the key properties of 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine?

2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine has a molecular weight of 529.64 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(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-18-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 138573747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).