2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol

C46H40N3O3+ — CID 137267067

About 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol

2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol (PubChem CID 137267067) has the molecular formula C46H40N3O3+ and a molecular weight of 682.84 g/mol. Its IUPAC name is 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
• PubChem CID: 137267067
• Molecular Formula: C46H40N3O3+
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.31
• IUPAC Name: 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
• SMILES: CC1(C)C(C=Cc2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21
• InChI: InChI=1S/C46H39N3O3/c1-45(2)40-27-31(19-23-37(40)38-24-21-35(29-41(38)45)48(33-13-7-5-8-14-33)34-15-9-6-10-16-34)20-26-44-46(3,4)39-17-11-12-18-42(39)47(44)30-32-28-36(49(51)52)22-25-43(32)50/h5-29H,30H2,1-4H3/p+1
• InChIKey: QBUCGNKHQVVRNV-UHFFFAOYSA-O
• XLogP: 11.37
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol?

The IUPAC name of 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol (CID 137267067) is 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol.

What is the SMILES notation for 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol?

The canonical SMILES for 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol is CC1(C)C(C=Cc2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4ccccc4)ccc2-3)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21.

What is the InChIKey of 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol?

The InChIKey is QBUCGNKHQVVRNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H39N3O3/c1-45(2)40-27-31(19-23-37(40)38-24-21-35(29-41(38)45)48(33-13-7-5-8-14-33)34-15-9-6-10-16-34)20-26-44-46(3,4)39-17-11-12-18-42(39)47(44)30-32-28-36(49(51)52)22-25-43(32)50/h5-29H,30H2,1-4H3/p+1.

What are the key properties of 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol?

2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol has a molecular weight of 682.84 g/mol, XLogP of 11.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 137267067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).