4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine

C45H25NO2S — CID 167132428

About 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine

4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine (PubChem CID 167132428) has the molecular formula C45H25NO2S and a molecular weight of 643.77 g/mol. Its IUPAC name is 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
• PubChem CID: 167132428
• Molecular Formula: C45H25NO2S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.16
• IUPAC Name: 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine
• SMILES: c1ccc2cc3c(cc2c1)oc1c(-c2ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)cc2)ccc(-c2ccncc2)c13
• InChI: InChI=1S/C45H25NO2S/c1-2-8-30-24-39-37(23-29(30)7-1)41-31(28-19-21-46-22-20-28)17-18-32(43(41)48-39)26-13-15-27(16-14-26)35-25-36-33-9-3-5-11-38(33)47-44(36)42-34-10-4-6-12-40(34)49-45(35)42/h1-25H
• InChIKey: ITPJAAQVOHDXBO-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 39.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine?

The IUPAC name of 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine (CID 167132428) is 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine.

What is the SMILES notation for 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine?

The canonical SMILES for 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine is c1ccc2cc3c(cc2c1)oc1c(-c2ccc(-c4cc5c6ccccc6oc5c5c4sc4ccccc45)cc2)ccc(-c2ccncc2)c13.

What is the InChIKey of 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine?

The InChIKey is ITPJAAQVOHDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25NO2S/c1-2-8-30-24-39-37(23-29(30)7-1)41-31(28-19-21-46-22-20-28)17-18-32(43(41)48-39)26-13-15-27(16-14-26)35-25-36-33-9-3-5-11-38(33)47-44(36)42-34-10-4-6-12-40(34)49-45(35)42/h1-25H.

What are the key properties of 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine?

4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine has a molecular weight of 643.77 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]naphtho[2,3-b][1]benzofuran-1-yl]pyridine is sourced from PubChem (CID 167132428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).