CID 154613201

C74H84F2HfN2O4Si-2 — CID 154613201

IUPAC—
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)cc(C)c4OC[Si]COc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6cc(C)ccc6c6ccc(C)cc65)c4O)c3O)c2c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C72H78F2N2O4Si.2CH3.Hf/c1-41-17-21-51-52-22-18-42(2)26-60(52)75(59(51)25-41)63-33-47(71(13,14)37-69(7,8)9)31-55(65(63)77)57-35-49(73)29-45(5)67(57)79-39-81-40-80-68-46(6)30-50(74)36-58(68)56-32-48(72(15,16)38-70(10,11)12)34-64(66(56)78)76-61-27-43(3)19-23-53(61)54-24-20-44(4)28-62(54)76;;;/h17-36,77-78H,37-40H2,1-16H3;2*1H3;/q;2*-1;
InChIKeyMQQWLDJKWPCZGU-UHFFFAOYSA-N
MW1310.07 g/mol
LogP20.16
Rot. Bonds14

About CID 154613201

CID 154613201 (PubChem CID 154613201) has the molecular formula C74H84F2HfN2O4Si-2 and a molecular weight of 1310.07 g/mol.

Molecular Properties

Compound NameCID 154613201
PubChem CID154613201
Molecular FormulaC74H84F2HfN2O4Si-2
Molecular Weight1310.07 g/mol
Exact Mass1310.56
IUPAC Name—
SMILESCc1ccc2c3ccc(C)cc3n(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)cc(C)c4OC[Si]COc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6cc(C)ccc6c6ccc(C)cc65)c4O)c3O)c2c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C72H78F2N2O4Si.2CH3.Hf/c1-41-17-21-51-52-22-18-42(2)26-60(52)75(59(51)25-41)63-33-47(71(13,14)37-69(7,8)9)31-55(65(63)77)57-35-49(73)29-45(5)67(57)79-39-81-40-80-68-46(6)30-50(74)36-58(68)56-32-48(72(15,16)38-70(10,11)12)34-64(66(56)78)76-61-27-43(3)19-23-53(61)54-24-20-44(4)28-62(54)76;;;/h17-36,77-78H,37-40H2,1-16H3;2*1H3;/q;2*-1;
InChIKeyMQQWLDJKWPCZGU-UHFFFAOYSA-N
XLogP20.16
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.07
LogP ≤ 520.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(2,7-dimethylcarbazol-9-yl)-6-[5-fluoro-3-methyl-2-[[(1R,2R)-2-methylcyclohexyl]methoxy]phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140759572
2-[2,7-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[2-[3-[2,7-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propyl]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 176653579
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol
CID 168744976
2-[3-(2,7-diethylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenol
CID 164879218
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol
CID 157203006
2-(2,7-dibromocarbazol-9-yl)-6-[2-[4-[2-[3-(3,5-ditert-butylpyridin-1-ium-1-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]butoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140759563
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 121290068
2-[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-[2-[3-[2-[3-[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;methanidyl(trimethyl)silane;oxolane;scandium
CID 168796628
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140693164
2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 153465535
[2-[3-[2-[dimethyl(phenyl)silyl]-7-methylcarbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[4-[[2-[3-[2-[dimethyl(phenyl)silyl]-7-methylcarbazol-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]butyl]-methanidyloxidanium
CID 160569451
2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol
CID 140759565

Frequently Asked Questions

What is the IUPAC name of CID 154613201?
The IUPAC name of CID 154613201 (CID 154613201) is not available.
What is the SMILES notation for CID 154613201?
The canonical SMILES for CID 154613201 is Cc1ccc2c3ccc(C)cc3n(-c3cc(C(C)(C)CC(C)(C)C)cc(-c4cc(F)cc(C)c4OC[Si]COc4c(C)cc(F)cc4-c4cc(C(C)(C)CC(C)(C)C)cc(-n5c6cc(C)ccc6c6ccc(C)cc65)c4O)c3O)c2c1.[CH3-].[CH3-].[Hf].
What is the InChIKey of CID 154613201?
The InChIKey is MQQWLDJKWPCZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78F2N2O4Si.2CH3.Hf/c1-41-17-21-51-52-22-18-42(2)26-60(52)75(59(51)25-41)63-33-47(71(13,14)37-69(7,8)9)31-55(65(63)77)57-35-49(73)29-45(5)67(57)79-39-81-40-80-68-46(6)30-50(74)36-58(68)56-32-48(72(15,16)38-70(10,11)12)34-64(66(56)78)76-61-27-43(3)19-23-53(61)54-24-20-44(4)28-62(54)76;;;/h17-36,77-78H,37-40H2,1-16H3;2*1H3;/q;2*-1;.
What are the key properties of CID 154613201?
CID 154613201 has a molecular weight of 1310.07 g/mol, XLogP of 20.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154613201 is sourced from PubChem (CID 154613201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).