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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine

C42H29N3O2 — CID 138574143

About 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine

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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 138574143) has the molecular formula C42H29N3O2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 138574143
• Molecular Formula: C42H29N3O2
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.23
• IUPAC Name: 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc2)ccc1O3
• InChI: InChI=1S/C42H29N3O2/c1-42(2)32-10-4-3-9-30(32)31-24-40-41(25-33(31)42)47-39-23-28(17-18-38(39)46-40)26-13-15-27(16-14-26)29-21-36(34-11-5-7-19-43-34)45-37(22-29)35-12-6-8-20-44-35/h3-25H,1-2H3
• InChIKey: DTNQXCVCQXVCIS-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine (CID 138574143) is 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cc(-c2ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc2)ccc1O3.

What is the InChIKey of 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is DTNQXCVCQXVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O2/c1-42(2)32-10-4-3-9-30(32)31-24-40-41(25-33(31)42)47-39-23-28(17-18-38(39)46-40)26-13-15-27(16-14-26)29-21-36(34-11-5-7-19-43-34)45-37(22-29)35-12-6-8-20-44-35/h3-25H,1-2H3.

What are the key properties of 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine?

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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 607.71 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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-17-yl)phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 138574143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).