4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

C55H46N2 — CID 118671886

About 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (PubChem CID 118671886) has the molecular formula C55H46N2 and a molecular weight of 734.99 g/mol. Its IUPAC name is 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• PubChem CID: 118671886
• Molecular Formula: C55H46N2
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.37
• IUPAC Name: 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• SMILES: C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(-c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccc(C#N)cc3)ccc2-c2c1ccc1c2ccc2ccccc21
• InChI: InChI=1S/C55H46N2/c1-5-6-8-15-37(2)55(42-17-9-7-10-18-42)48-30-29-45-44-19-12-11-16-39(44)22-27-46(45)52(48)47-28-23-40(34-49(47)55)41-24-31-51-50(35-41)53(3)32-13-14-33-54(53,4)57(51)43-25-20-38(36-56)21-26-43/h5-12,15-31,34-35H,2,13-14,32-33H2,1,3-4H3/b6-5-,15-8-
• InChIKey: ZWPQFOTVPNOBRO-KZZFBBJTSA-N
• XLogP: 14.28
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The IUPAC name of 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (CID 118671886) is 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is C=C(/C=C\C=C/C)C1(c2ccccc2)c2cc(-c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccc(C#N)cc3)ccc2-c2c1ccc1c2ccc2ccccc21.

What is the InChIKey of 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The InChIKey is ZWPQFOTVPNOBRO-KZZFBBJTSA-N. The full InChI is InChI=1S/C55H46N2/c1-5-6-8-15-37(2)55(42-17-9-7-10-18-42)48-30-29-45-44-19-12-11-16-39(44)22-27-46(45)52(48)47-28-23-40(34-49(47)55)41-24-31-51-50(35-41)53(3)32-13-14-33-54(53,4)57(51)43-25-20-38(36-56)21-26-43/h5-12,15-31,34-35H,2,13-14,32-33H2,1,3-4H3/b6-5-,15-8-.

What are the key properties of 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile has a molecular weight of 734.99 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-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]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is sourced from PubChem (CID 118671886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).