4-[4-(10,10-diphenyl-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]benzonitrile

C44H27NO2 — CID 138573993

About 4-[4-(10,10-diphenyl-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]benzonitrile

4-[4-(10,10-diphenyl-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]benzonitrile (PubChem CID 138573993) has the molecular formula C44H27NO2 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[4-(10,10-diphenyl-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]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(10,10-diphenyl-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]benzonitrile
• PubChem CID: 138573993
• Molecular Formula: C44H27NO2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.20
• IUPAC Name: 4-[4-(10,10-diphenyl-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]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc4c(c3)Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1
• InChI: InChI=1S/C44H27NO2/c45-28-29-15-17-30(18-16-29)31-19-21-32(22-20-31)33-23-24-40-41(25-33)47-42-26-37-36-13-7-8-14-38(36)44(34-9-3-1-4-10-34,35-11-5-2-6-12-35)39(37)27-43(42)46-40/h1-27H
• InChIKey: OBBMSBCPCYTEMU-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(10,10-diphenyl-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]benzonitrile?

The IUPAC name of 4-[4-(10,10-diphenyl-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]benzonitrile (CID 138573993) is 4-[4-(10,10-diphenyl-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]benzonitrile.

What is the SMILES notation for 4-[4-(10,10-diphenyl-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]benzonitrile?

The canonical SMILES for 4-[4-(10,10-diphenyl-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]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)cc2)cc1.

What is the InChIKey of 4-[4-(10,10-diphenyl-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]benzonitrile?

The InChIKey is OBBMSBCPCYTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO2/c45-28-29-15-17-30(18-16-29)31-19-21-32(22-20-31)33-23-24-40-41(25-33)47-42-26-37-36-13-7-8-14-38(36)44(34-9-3-1-4-10-34,35-11-5-2-6-12-35)39(37)27-43(42)46-40/h1-27H.

What are the key properties of 4-[4-(10,10-diphenyl-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]benzonitrile?

4-[4-(10,10-diphenyl-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]benzonitrile has a molecular weight of 601.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10,10-diphenyl-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]benzonitrile is sourced from PubChem (CID 138573993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).