CID 159215290

C36H24O3Y2-2 — CID 159215290

IUPAC—
SMILESCC.CC.O=C1OC(=O)c2ccc3c4ccc5c6cc[c-]c7[c-]ccc(c8ccc(c9ccc1c2c93)c4c85)c76.[Y].[Y]
InChIInChI=1S/C32H12O3.2C2H6.2Y/c33-31-24-13-11-22-20-9-7-18-16-5-1-3-15-4-2-6-17(26(15)16)19-8-10-21(28(20)27(18)19)23-12-14-25(32(34)35-31)30(24)29(22)23;2*1-2;;/h1-2,5-14H;2*1-2H3;;/q-2;;;;
InChIKeyMTWYRFCEBXHICX-UHFFFAOYSA-N
MW682.40 g/mol
LogP9.59
Rot. Bonds

About CID 159215290

CID 159215290 (PubChem CID 159215290) has the molecular formula C36H24O3Y2-2 and a molecular weight of 682.40 g/mol.

Molecular Properties

Compound NameCID 159215290
PubChem CID159215290
Molecular FormulaC36H24O3Y2-2
Molecular Weight682.40 g/mol
Exact Mass681.99
IUPAC Name—
SMILESCC.CC.O=C1OC(=O)c2ccc3c4ccc5c6cc[c-]c7[c-]ccc(c8ccc(c9ccc1c2c93)c4c85)c76.[Y].[Y]
InChIInChI=1S/C32H12O3.2C2H6.2Y/c33-31-24-13-11-22-20-9-7-18-16-5-1-3-15-4-2-6-17(26(15)16)19-8-10-21(28(20)27(18)19)23-12-14-25(32(34)35-31)30(24)29(22)23;2*1-2;;/h1-2,5-14H;2*1-2H3;;/q-2;;;;
InChIKeyMTWYRFCEBXHICX-UHFFFAOYSA-N
XLogP9.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.40
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159215290?
The IUPAC name of CID 159215290 (CID 159215290) is not available.
What is the SMILES notation for CID 159215290?
The canonical SMILES for CID 159215290 is CC.CC.O=C1OC(=O)c2ccc3c4ccc5c6cc[c-]c7[c-]ccc(c8ccc(c9ccc1c2c93)c4c85)c76.[Y].[Y].
What is the InChIKey of CID 159215290?
The InChIKey is MTWYRFCEBXHICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12O3.2C2H6.2Y/c33-31-24-13-11-22-20-9-7-18-16-5-1-3-15-4-2-6-17(26(15)16)19-8-10-21(28(20)27(18)19)23-12-14-25(32(34)35-31)30(24)29(22)23;2*1-2;;/h1-2,5-14H;2*1-2H3;;/q-2;;;;.
What are the key properties of CID 159215290?
CID 159215290 has a molecular weight of 682.40 g/mol, XLogP of 9.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159215290 is sourced from PubChem (CID 159215290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).