CID 174047742

C46H40Cl2O2SiZr- — CID 174047742

IUPAC—
SMILESCc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2[c-]1c(-c2ccc(C)o2)c([Si](C)C)c2c(-c3ccccc3)c3c(cc21)CCC3.Cl[Zr]Cl
InChIInChI=1S/C46H40O2Si.2ClH.Zr/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40;;;/h6-10,12-13,15-16,18-26,42H,11,14,17H2,1-5H3;2*1H;/q-1;;;+2/p-2
InChIKeyKVOFURJHWMSIDR-UHFFFAOYSA-L
MW815.04 g/mol
LogP13.18
Rot. Bonds6

About CID 174047742

CID 174047742 (PubChem CID 174047742) has the molecular formula C46H40Cl2O2SiZr- and a molecular weight of 815.04 g/mol.

Molecular Properties

Compound NameCID 174047742
PubChem CID174047742
Molecular FormulaC46H40Cl2O2SiZr-
Molecular Weight815.04 g/mol
Exact Mass812.12
IUPAC Name—
SMILESCc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2[c-]1c(-c2ccc(C)o2)c([Si](C)C)c2c(-c3ccccc3)c3c(cc21)CCC3.Cl[Zr]Cl
InChIInChI=1S/C46H40O2Si.2ClH.Zr/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40;;;/h6-10,12-13,15-16,18-26,42H,11,14,17H2,1-5H3;2*1H;/q-1;;;+2/p-2
InChIKeyKVOFURJHWMSIDR-UHFFFAOYSA-L
XLogP13.18
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174047742?
The IUPAC name of CID 174047742 (CID 174047742) is not available.
What is the SMILES notation for CID 174047742?
The canonical SMILES for CID 174047742 is Cc1ccc2c(c1)C=C(c1ccccc1-c1ccc(C)o1)C2[c-]1c(-c2ccc(C)o2)c([Si](C)C)c2c(-c3ccccc3)c3c(cc21)CCC3.Cl[Zr]Cl.
What is the InChIKey of CID 174047742?
The InChIKey is KVOFURJHWMSIDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H40O2Si.2ClH.Zr/c1-27-18-21-34-32(24-27)26-37(35-15-9-10-16-36(35)39-22-19-28(2)47-39)42(34)43-38-25-31-14-11-17-33(31)41(30-12-7-6-8-13-30)44(38)46(49(4)5)45(43)40-23-20-29(3)48-40;;;/h6-10,12-13,15-16,18-26,42H,11,14,17H2,1-5H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of CID 174047742?
CID 174047742 has a molecular weight of 815.04 g/mol, XLogP of 13.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174047742 is sourced from PubChem (CID 174047742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).