CID 11803799

C62H66O2Ti+2 — CID 11803799

IUPAC—
SMILESCc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/2C26H28O.2C5H5.Ti/c2*1-16-12-18(3)23(19(4)13-16)25(26(27)22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;2*1-2-4-5-3-1;/h2*7-15,27H,1-6H3;2*1-5H;/q;;;;+2
InChIKeyALNACLNFFZGIKL-UHFFFAOYSA-N
MW891.08 g/mol
LogP16.06
Rot. Bonds6

About CID 11803799

CID 11803799 (PubChem CID 11803799) has the molecular formula C62H66O2Ti+2 and a molecular weight of 891.08 g/mol.

Molecular Properties

Compound NameCID 11803799
PubChem CID11803799
Molecular FormulaC62H66O2Ti+2
Molecular Weight891.08 g/mol
Exact Mass890.45
IUPAC Name—
SMILESCc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2]
InChIInChI=1S/2C26H28O.2C5H5.Ti/c2*1-16-12-18(3)23(19(4)13-16)25(26(27)22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;2*1-2-4-5-3-1;/h2*7-15,27H,1-6H3;2*1-5H;/q;;;;+2
InChIKeyALNACLNFFZGIKL-UHFFFAOYSA-N
XLogP16.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 516.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11803799?
The IUPAC name of CID 11803799 (CID 11803799) is not available.
What is the SMILES notation for CID 11803799?
The canonical SMILES for CID 11803799 is Cc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c(C(=C(O)c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ti+2].
What is the InChIKey of CID 11803799?
The InChIKey is ALNACLNFFZGIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28O.2C5H5.Ti/c2*1-16-12-18(3)23(19(4)13-16)25(26(27)22-10-8-7-9-11-22)24-20(5)14-17(2)15-21(24)6;2*1-2-4-5-3-1;/h2*7-15,27H,1-6H3;2*1-5H;/q;;;;+2.
What are the key properties of CID 11803799?
CID 11803799 has a molecular weight of 891.08 g/mol, XLogP of 16.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11803799 is sourced from PubChem (CID 11803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).