4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile

C34H23N — CID 118965152

About 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile

4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile (PubChem CID 118965152) has the molecular formula C34H23N and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile
• PubChem CID: 118965152
• Molecular Formula: C34H23N
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.18
• IUPAC Name: 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile
• SMILES: CC1(C)c2ccccc2-c2cccc3c(-c4ccc(C#N)c5ccccc45)c4ccccc4c1c23
• InChI: InChI=1S/C34H23N/c1-34(2)30-17-8-7-12-24(30)25-15-9-16-29-31(26-13-5-6-14-28(26)33(34)32(25)29)27-19-18-21(20-35)22-10-3-4-11-23(22)27/h3-19H,1-2H3
• InChIKey: IOCSWBUHFCHUDL-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile?

The IUPAC name of 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile (CID 118965152) is 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile.

What is the SMILES notation for 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile?

The canonical SMILES for 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile is CC1(C)c2ccccc2-c2cccc3c(-c4ccc(C#N)c5ccccc45)c4ccccc4c1c23.

What is the InChIKey of 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile?

The InChIKey is IOCSWBUHFCHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N/c1-34(2)30-17-8-7-12-24(30)25-15-9-16-29-31(26-13-5-6-14-28(26)33(34)32(25)29)27-19-18-21(20-35)22-10-3-4-11-23(22)27/h3-19H,1-2H3.

What are the key properties of 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile?

4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 8.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 118965152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).