[9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene

C₇₄H₆₆HfN₂O₄+2 — CID 153428731

About [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene

[9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene (PubChem CID 153428731) has the molecular formula C₇₄H₆₆HfN₂O₄+2 and a molecular weight of 1225.84 g/mol. Its IUPAC name is [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene.

Molecular Properties

• Compound Name: [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene
• PubChem CID: 153428731
• Molecular Formula: C₇₄H₆₆HfN₂O₄+2
• Molecular Weight: 1225.84 g/mol
• Exact Mass: 1226.45
• IUPAC Name: [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene
• SMILES: Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C3(C(=O)c4ccccc4)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C(=O)c3ccccc3)c3ccccc3-c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
• InChI: InChI=1S/C60H52N2O4.2C7H7.Hf/c1-39-33-43(55(63)53(35-39)59(57(65)41-19-7-5-8-20-41)49-27-15-11-23-45(49)46-24-12-16-28-50(46)59)37-62(32-31-61(3)4)38-44-34-40(2)36-54(56(44)64)60(58(66)42-21-9-6-10-22-42)51-29-17-13-25-47(51)48-26-14-18-30-52(48)60;2*1-7-5-3-2-4-6-7;/h5-30,33-36,63-64H,31-32,37-38H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4
• InChIKey: BRLXDXCZXPABKO-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.84
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene?

The IUPAC name of [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene (CID 153428731) is [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene.

What is the SMILES notation for [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene?

The canonical SMILES for [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene is Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(C3(C(=O)c4ccccc4)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C(=O)c3ccccc3)c3ccccc3-c3ccccc32)c1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].

What is the InChIKey of [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene?

The InChIKey is BRLXDXCZXPABKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2O4.2C7H7.Hf/c1-39-33-43(55(63)53(35-39)59(57(65)41-19-7-5-8-20-41)49-27-15-11-23-45(49)46-24-12-16-28-50(46)59)37-62(32-31-61(3)4)38-44-34-40(2)36-54(56(44)64)60(58(66)42-21-9-6-10-22-42)51-29-17-13-25-47(51)48-26-14-18-30-52(48)60;2*1-7-5-3-2-4-6-7;/h5-30,33-36,63-64H,31-32,37-38H2,1-4H3;2*2-6H,1H2;/q;2*-1;+4.

What are the key properties of [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene?

[9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene has a molecular weight of 1225.84 g/mol, XLogP of 15.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[3-[[[3-(9-benzoylfluoren-9-yl)-2-hydroxy-5-methylphenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-2-hydroxy-5-methylphenyl]fluoren-9-yl]-phenylmethanone;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 153428731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153428731 — identifiers, structure, computed properties (public domain)

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