[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

IUPAC[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
SMILESCc1cc(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]
InChIInChI=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
InChIKeyBRLXDXCZXPABKO-UHFFFAOYSA-N
MW1225.84 g/mol
LogP15.41
Rot. Bonds13

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 CID153428731
Molecular FormulaC74H66HfN2O4+2
Molecular Weight1225.84 g/mol
Exact Mass1226.45
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
SMILESCc1cc(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]
InChIInChI=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
InChIKeyBRLXDXCZXPABKO-UHFFFAOYSA-N
XLogP15.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.84
LogP ≤ 515.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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;ethane;methanidylbenzene;titanium(4+)
CID 162283515
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol;2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol;methane;methanidylbenzene;bis(zirconium(4+))
CID 160969162
hafnium;hafnium(4+);2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol;2-[[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol;methane;methanidylbenzene
CID 162005654
bis(2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol);bis(2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-(2-methoxyethyl)amino]methyl]-4-methylphenol);hafnium;methane;methanidylbenzene;zirconium(3+);zirconium(4+)
CID 162271636
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)
CID 153470119
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)
CID 153470089
2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methylphenol
CID 15769042
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium
CID 156674641
2-[benzyl-[(1-hydroxynaphthalen-2-yl)methyl]amino]ethyl-(2,4,6-trimethylphenyl)azanide;hafnium(4+);methanidylbenzene
CID 58633366
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
CID 102274053

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).