4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile

C45H28N2 — CID 118398094

About 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile

4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile (PubChem CID 118398094) has the molecular formula C45H28N2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile
• PubChem CID: 118398094
• Molecular Formula: C45H28N2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2ccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C4(c3ccccc3)c3ccccc3)cc2)ccn1
• InChI: InChI=1S/C45H28N2/c46-29-36-27-33(25-26-47-36)30-19-21-32(22-20-30)40-28-42-44(39-18-10-9-17-38(39)40)43-37-16-8-7-11-31(37)23-24-41(43)45(42,34-12-3-1-4-13-34)35-14-5-2-6-15-35/h1-28H
• InChIKey: ATGKGXIZVVOLTK-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile (CID 118398094) is 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile is N#Cc1cc(-c2ccc(-c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C4(c3ccccc3)c3ccccc3)cc2)ccn1.

What is the InChIKey of 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile?

The InChIKey is ATGKGXIZVVOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2/c46-29-36-27-33(25-26-47-36)30-19-21-32(22-20-30)40-28-42-44(39-18-10-9-17-38(39)40)43-37-16-8-7-11-31(37)23-24-41(43)45(42,34-12-3-1-4-13-34)35-14-5-2-6-15-35/h1-28H.

What are the key properties of 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile?

4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 596.73 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(12,12-diphenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118398094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).