CID 18477473

C39H39Br3SiTi — CID 18477473

IUPAC—
SMILESC1CC[Si]C1.CCC1=Cc2c(-c3ccccc3)cccc2C1[CH-]C1C(CC)=Cc2c(-c3ccccc3)cccc21.[Br-].[Br-].[Br-].[Ti+4]
InChIInChI=1S/C35H31.C4H8Si.3BrH.Ti/c1-3-24-21-34-28(26-13-7-5-8-14-26)17-11-19-30(34)32(24)23-33-25(4-2)22-35-29(18-12-20-31(33)35)27-15-9-6-10-16-27;1-2-4-5-3-1;;;;/h5-23,32-33H,3-4H2,1-2H3;1-4H2;3*1H;/q-1;;;;;+4/p-3
InChIKeyARPZZORWFYQVIC-UHFFFAOYSA-K
MW823.41 g/mol
LogP2.04
Rot. Bonds6

About CID 18477473

CID 18477473 (PubChem CID 18477473) has the molecular formula C39H39Br3SiTi and a molecular weight of 823.41 g/mol.

Molecular Properties

Compound NameCID 18477473
PubChem CID18477473
Molecular FormulaC39H39Br3SiTi
Molecular Weight823.41 g/mol
Exact Mass819.99
IUPAC Name—
SMILESC1CC[Si]C1.CCC1=Cc2c(-c3ccccc3)cccc2C1[CH-]C1C(CC)=Cc2c(-c3ccccc3)cccc21.[Br-].[Br-].[Br-].[Ti+4]
InChIInChI=1S/C35H31.C4H8Si.3BrH.Ti/c1-3-24-21-34-28(26-13-7-5-8-14-26)17-11-19-30(34)32(24)23-33-25(4-2)22-35-29(18-12-20-31(33)35)27-15-9-6-10-16-27;1-2-4-5-3-1;;;;/h5-23,32-33H,3-4H2,1-2H3;1-4H2;3*1H;/q-1;;;;;+4/p-3
InChIKeyARPZZORWFYQVIC-UHFFFAOYSA-K
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500823.41
LogP ≤ 52.04
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 18477473?
The IUPAC name of CID 18477473 (CID 18477473) is not available.
What is the SMILES notation for CID 18477473?
The canonical SMILES for CID 18477473 is C1CC[Si]C1.CCC1=Cc2c(-c3ccccc3)cccc2C1[CH-]C1C(CC)=Cc2c(-c3ccccc3)cccc21.[Br-].[Br-].[Br-].[Ti+4].
What is the InChIKey of CID 18477473?
The InChIKey is ARPZZORWFYQVIC-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H31.C4H8Si.3BrH.Ti/c1-3-24-21-34-28(26-13-7-5-8-14-26)17-11-19-30(34)32(24)23-33-25(4-2)22-35-29(18-12-20-31(33)35)27-15-9-6-10-16-27;1-2-4-5-3-1;;;;/h5-23,32-33H,3-4H2,1-2H3;1-4H2;3*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 18477473?
CID 18477473 has a molecular weight of 823.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18477473 is sourced from PubChem (CID 18477473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).