9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile

C48H38N2 — CID 118671674

About 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile

9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile (PubChem CID 118671674) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
• PubChem CID: 118671674
• Molecular Formula: C48H38N2
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.30
• IUPAC Name: 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
• SMILES: CC12CCCCC1(C)N(c1ccc3c(c1)C(c1ccccc1)(c1ccccc1)c1ccc4c(ccc5ccccc54)c1-3)c1ccc(C#N)cc12
• InChI: InChI=1S/C48H38N2/c1-46-27-11-12-28-47(46,2)50(44-26-19-32(31-49)29-43(44)46)36-21-23-40-42(30-36)48(34-14-5-3-6-15-34,35-16-7-4-8-17-35)41-25-24-38-37-18-10-9-13-33(37)20-22-39(38)45(40)41/h3-10,13-26,29-30H,11-12,27-28H2,1-2H3
• InChIKey: UFDVAFRLXWWRDK-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?

The IUPAC name of 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile (CID 118671674) is 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile.

What is the SMILES notation for 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?

The canonical SMILES for 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile is CC12CCCCC1(C)N(c1ccc3c(c1)C(c1ccccc1)(c1ccccc1)c1ccc4c(ccc5ccccc54)c1-3)c1ccc(C#N)cc12.

What is the InChIKey of 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?

The InChIKey is UFDVAFRLXWWRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-46-27-11-12-28-47(46,2)50(44-26-19-32(31-49)29-43(44)46)36-21-23-40-42(30-36)48(34-14-5-3-6-15-34,35-16-7-4-8-17-35)41-25-24-38-37-18-10-9-13-33(37)20-22-39(38)45(40)41/h3-10,13-26,29-30H,11-12,27-28H2,1-2H3.

What are the key properties of 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?

9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile has a molecular weight of 642.85 g/mol, XLogP of 11.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-diphenyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 118671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).