9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane

C57H48N2 — CID 144907014

About 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane

9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane (PubChem CID 144907014) has the molecular formula C57H48N2 and a molecular weight of 761.03 g/mol. Its IUPAC name is 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane.

Molecular Properties

• Compound Name: 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane
• PubChem CID: 144907014
• Molecular Formula: C57H48N2
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.38
• IUPAC Name: 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane
• SMILES: C=Cc1c(C=C)n(-c2ccccc2)c2ccc(-n3c4ccccc4c4cc(/C(=C/C(=C\C)c5ccc6c7ccccc7c7ccccc7c6c5)CC)ccc43)cc12.CC
• InChI: InChI=1S/C55H42N2.C2H6/c1-5-36(38-26-29-47-45-22-13-12-20-43(45)44-21-14-15-23-46(44)49(47)33-38)32-37(6-2)39-27-30-54-50(34-39)48-24-16-17-25-53(48)57(54)41-28-31-55-51(35-41)42(7-3)52(8-4)56(55)40-18-10-9-11-19-40;1-2/h5,7-35H,3-4,6H2,1-2H3;1-2H3/b36-5+,37-32+
• InChIKey: RMGCSBSUESOLAK-XWDTXQOSSA-N
• XLogP: 16.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	16.40
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 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane?

The IUPAC name of 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane (CID 144907014) is 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane.

What is the SMILES notation for 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane?

The canonical SMILES for 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane is C=Cc1c(C=C)n(-c2ccccc2)c2ccc(-n3c4ccccc4c4cc(/C(=C/C(=C\C)c5ccc6c7ccccc7c7ccccc7c6c5)CC)ccc43)cc12.CC.

What is the InChIKey of 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane?

The InChIKey is RMGCSBSUESOLAK-XWDTXQOSSA-N. The full InChI is InChI=1S/C55H42N2.C2H6/c1-5-36(38-26-29-47-45-22-13-12-20-43(45)44-21-14-15-23-46(44)49(47)33-38)32-37(6-2)39-27-30-54-50(34-39)48-24-16-17-25-53(48)57(54)41-28-31-55-51(35-41)42(7-3)52(8-4)56(55)40-18-10-9-11-19-40;1-2/h5,7-35H,3-4,6H2,1-2H3;1-2H3/b36-5+,37-32+;.

What are the key properties of 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane?

9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane has a molecular weight of 761.03 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,3-bis(ethenyl)-1-phenylindol-5-yl]-3-[(3E,5E)-5-triphenylen-2-ylhepta-3,5-dien-3-yl]carbazole;ethane is sourced from PubChem (CID 144907014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).