2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

C45H39N4O+ — CID 88893014

About 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole

2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (PubChem CID 88893014) has the molecular formula C45H39N4O+ and a molecular weight of 651.83 g/mol. Its IUPAC name is 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
• PubChem CID: 88893014
• Molecular Formula: C45H39N4O+
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.31
• IUPAC Name: 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole
• SMILES: CC[n+]1c(/C=C/C=C/C=C/C=C2/N(c3ccccc3)c3ccccc3C2(C)C)n(-c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21
• InChI: InChI=1S/C45H39N4O/c1-4-47-40-32-33(44-46-37-25-17-19-27-41(37)50-44)30-31-39(40)49(35-22-12-9-13-23-35)43(47)29-15-7-5-6-14-28-42-45(2,3)36-24-16-18-26-38(36)48(42)34-20-10-8-11-21-34/h5-32H,4H2,1-3H3/q+1
• InChIKey: HGEZDVGEOXVUAO-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 38.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The IUPAC name of 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole (CID 88893014) is 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is CC[n+]1c(/C=C/C=C/C=C/C=C2/N(c3ccccc3)c3ccccc3C2(C)C)n(-c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc21.

What is the InChIKey of 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

The InChIKey is HGEZDVGEOXVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N4O/c1-4-47-40-32-33(44-46-37-25-17-19-27-41(37)50-44)30-31-39(40)49(35-22-12-9-13-23-35)43(47)29-15-7-5-6-14-28-42-45(2,3)36-24-16-18-26-38(36)48(42)34-20-10-8-11-21-34/h5-32H,4H2,1-3H3/q+1.

What are the key properties of 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole?

2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole has a molecular weight of 651.83 g/mol, XLogP of 10.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1E,3E,5E,7E)-7-(3,3-dimethyl-1-phenylindol-2-ylidene)hepta-1,3,5-trienyl]-3-ethyl-1-phenylbenzimidazol-3-ium-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 88893014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).