CID 153406048

C48H58OSiZr-4 — CID 153406048

IUPAC—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C23H27O.C23H25.2CH3.Si.Zr/c1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-15-12-18-14-17-6-5-7-20(17)22(21(18)13-15)16-8-10-19(11-9-16)23(2,3)4;;;;/h8-13H,1-7H3;8-14H,5-7H2,1-4H3;2*1H3;;/q4*-1;;
InChIKeyBIVPSQQTTYJWSL-UHFFFAOYSA-N
MW770.30 g/mol
LogP13.29
Rot. Bonds3

About CID 153406048

CID 153406048 (PubChem CID 153406048) has the molecular formula C48H58OSiZr-4 and a molecular weight of 770.30 g/mol.

Molecular Properties

Compound NameCID 153406048
PubChem CID153406048
Molecular FormulaC48H58OSiZr-4
Molecular Weight770.30 g/mol
Exact Mass768.33
IUPAC Name—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C23H27O.C23H25.2CH3.Si.Zr/c1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-15-12-18-14-17-6-5-7-20(17)22(21(18)13-15)16-8-10-19(11-9-16)23(2,3)4;;;;/h8-13H,1-7H3;8-14H,5-7H2,1-4H3;2*1H3;;/q4*-1;;
InChIKeyBIVPSQQTTYJWSL-UHFFFAOYSA-N
XLogP13.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.30
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 155727203
CID 155727203
6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;hafnium;dichloride
CID 158126341
4,8-bis(3,5-dimethylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;6-tert-butyl-4-(3,5-dimethylphenyl)-5-methoxy-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 175701271
CID 176936471
CID 176936471
CID 173109182
CID 173109182
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
CID 151455776
CID 151455776
[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
[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
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
2-[4-(3,5-dimethylphenyl)-1,5,6,7-tetrahydro-s-indacen-1-id-2-yl]-5-methylfuran;zirconium
CID 160846154
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;8-(4-tert-butylphenyl)-6-methyl-1,2,3,5-tetrahydro-s-indacen-5-ide;[methyl-[6-[(2-methylpropan-2-yl)oxy]hexyl]silylidene]zirconium(2+);dichloride
CID 172680927

Frequently Asked Questions

What is the IUPAC name of CID 153406048?
The IUPAC name of CID 153406048 (CID 153406048) is not available.
What is the SMILES notation for CID 153406048?
The canonical SMILES for CID 153406048 is COc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)c3c(cc2[cH-]1)CCC3.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 153406048?
The InChIKey is BIVPSQQTTYJWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O.C23H25.2CH3.Si.Zr/c1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;1-15-12-18-14-17-6-5-7-20(17)22(21(18)13-15)16-8-10-19(11-9-16)23(2,3)4;;;;/h8-13H,1-7H3;8-14H,5-7H2,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 153406048?
CID 153406048 has a molecular weight of 770.30 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153406048 is sourced from PubChem (CID 153406048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).