CID 174186069

C60H82ClO2Si — CID 174186069

IUPAC—
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(C)C2C[Si](Cl)CC1C(C)=Cc2c1cc(C(C)(C)C)c(OC)c2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H82ClO2Si/c1-35-23-45-43(31-49(59(15,16)17)53(62-21)51(45)37-25-39(55(3,4)5)29-40(26-37)56(6,7)8)47(35)33-64(61)34-48-36(2)24-46-44(48)32-50(60(18,19)20)54(63-22)52(46)38-27-41(57(9,10)11)30-42(28-38)58(12,13)14/h23-32,47-48H,33-34H2,1-22H3
InChIKeyFPGIBIILMLZODT-UHFFFAOYSA-N
MW898.85 g/mol
LogP17.75
Rot. Bonds8

About CID 174186069

CID 174186069 (PubChem CID 174186069) has the molecular formula C60H82ClO2Si and a molecular weight of 898.85 g/mol.

Molecular Properties

Compound NameCID 174186069
PubChem CID174186069
Molecular FormulaC60H82ClO2Si
Molecular Weight898.85 g/mol
Exact Mass897.58
IUPAC Name—
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(C)C2C[Si](Cl)CC1C(C)=Cc2c1cc(C(C)(C)C)c(OC)c2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C60H82ClO2Si/c1-35-23-45-43(31-49(59(15,16)17)53(62-21)51(45)37-25-39(55(3,4)5)29-40(26-37)56(6,7)8)47(35)33-64(61)34-48-36(2)24-46-44(48)32-50(60(18,19)20)54(63-22)52(46)38-27-41(57(9,10)11)30-42(28-38)58(12,13)14/h23-32,47-48H,33-34H2,1-22H3
InChIKeyFPGIBIILMLZODT-UHFFFAOYSA-N
XLogP17.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.85
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(4-tert-butylphenyl)-2,6-dimethyl-1H-inden-1-yl]-dimethylsilane
CID 90229254
[6-tert-butyl-4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-yl]-(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)-dimethylsilane
CID 71231056
[6-tert-butyl-4-(3,5-ditert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-dimethylsilane
CID 153406054
(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)-chloro-dimethylsilane
CID 71231037
N-[6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-4-(4-tert-butylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-amine
CID 146539485
[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-[4-(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-dimethylsilane
CID 153321039
[4,8-bis(3,5-dimethylphenyl)-2-methyl-1,5,6,7-tetrahydro-s-indacen-1-yl]-[6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-dimethyl-λ4-sulfane
CID 167284148
6-tert-butyl-4-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-5-methoxy-1H-indene
CID 153438197
5-[6-tert-butyl-4-(2,4-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl]-8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacene
CID 153321034
1,5-ditert-butyl-3-chloro-2-methoxybenzene
CID 154097245
(6-tert-butyl-2,5-dimethyl-4-phenyl-1H-inden-1-yl)-chloro-dimethylsilane;(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)-[4-(3,5-ditert-butylphenyl)-2,7-dimethyl-1H-inden-1-yl]-dimethylsilane;7-(3,5-ditert-butylphenyl)-4-methoxy-2-methyl-1H-indene
CID 158797968
[4-(3,5-ditert-butyl-4-methoxyphenyl)-2-methyl-1,5,6,7,8,9-hexahydrocyclohepta[f]inden-1-yl]-dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane
CID 178126142

Frequently Asked Questions

What is the IUPAC name of CID 174186069?
The IUPAC name of CID 174186069 (CID 174186069) is not available.
What is the SMILES notation for CID 174186069?
The canonical SMILES for CID 174186069 is COc1c(C(C)(C)C)cc2c(c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C=C(C)C2C[Si](Cl)CC1C(C)=Cc2c1cc(C(C)(C)C)c(OC)c2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of CID 174186069?
The InChIKey is FPGIBIILMLZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H82ClO2Si/c1-35-23-45-43(31-49(59(15,16)17)53(62-21)51(45)37-25-39(55(3,4)5)29-40(26-37)56(6,7)8)47(35)33-64(61)34-48-36(2)24-46-44(48)32-50(60(18,19)20)54(63-22)52(46)38-27-41(57(9,10)11)30-42(28-38)58(12,13)14/h23-32,47-48H,33-34H2,1-22H3.
What are the key properties of CID 174186069?
CID 174186069 has a molecular weight of 898.85 g/mol, XLogP of 17.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174186069 is sourced from PubChem (CID 174186069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).