CID 172998837

C49H51Cl2SiZr — CID 172998837

IUPAC—
SMILESCCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C47H45.C2H6Si.2ClH.Zr/c1-8-14-32-25-40-37(19-13-20-38(40)45-35-17-11-9-15-29(35)23-30-16-10-12-18-36(30)45)44(32)43-28-34(47(5,6)7)27-42-39-26-33(46(2,3)4)22-21-31(39)24-41(42)43;1-3-2;;;/h9-13,15-28,44H,8,14H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyBWZADVCIBGUPIS-UHFFFAOYSA-L
MW830.16 g/mol
LogP8.40
Rot. Bonds4

About CID 172998837

CID 172998837 (PubChem CID 172998837) has the molecular formula C49H51Cl2SiZr and a molecular weight of 830.16 g/mol.

Molecular Properties

Compound NameCID 172998837
PubChem CID172998837
Molecular FormulaC49H51Cl2SiZr
Molecular Weight830.16 g/mol
Exact Mass827.22
IUPAC Name—
SMILESCCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.C[Si]C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C47H45.C2H6Si.2ClH.Zr/c1-8-14-32-25-40-37(19-13-20-38(40)45-35-17-11-9-15-29(35)23-30-16-10-12-18-36(30)45)44(32)43-28-34(47(5,6)7)27-42-39-26-33(46(2,3)4)22-21-31(39)24-41(42)43;1-3-2;;;/h9-13,15-28,44H,8,14H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeyBWZADVCIBGUPIS-UHFFFAOYSA-L
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.16
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172998837?
The IUPAC name of CID 172998837 (CID 172998837) is not available.
What is the SMILES notation for CID 172998837?
The canonical SMILES for CID 172998837 is CCCC1=Cc2c(-c3c4ccccc4cc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.C[Si]C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 172998837?
The InChIKey is BWZADVCIBGUPIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H45.C2H6Si.2ClH.Zr/c1-8-14-32-25-40-37(19-13-20-38(40)45-35-17-11-9-15-29(35)23-30-16-10-12-18-36(30)45)44(32)43-28-34(47(5,6)7)27-42-39-26-33(46(2,3)4)22-21-31(39)24-41(42)43;1-3-2;;;/h9-13,15-28,44H,8,14H2,1-7H3;1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998837?
CID 172998837 has a molecular weight of 830.16 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998837 is sourced from PubChem (CID 172998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).