CID 157097577

C38H36BF10Zr — CID 157097577

IUPAC—
SMILESC/[C-]=C(/C)C(C)=CC.CCCC[c-]1cccc1.[B]=C1C=C(c2c(F)c(F)c(F)c(F)c2F)C(c2c(F)c(F)c(F)c(F)c2F)=C1CCCC.[Zr+2]
InChIInChI=1S/C21H10BF10.C9H13.C8H13.Zr/c1-2-3-4-6-8(22)5-7(10-12(23)16(27)20(31)17(28)13(10)24)9(6)11-14(25)18(29)21(32)19(30)15(11)26;1-2-3-6-9-7-4-5-8-9;1-5-7(3)8(4)6-2;/h5H,2-4H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,1-4H3;/q;2*-1;+2
InChIKeyCZLDIXAJMRGPCU-UHFFFAOYSA-N
MW784.72 g/mol
LogP11.93
Rot. Bonds9

About CID 157097577

CID 157097577 (PubChem CID 157097577) has the molecular formula C38H36BF10Zr and a molecular weight of 784.72 g/mol.

Molecular Properties

Compound NameCID 157097577
PubChem CID157097577
Molecular FormulaC38H36BF10Zr
Molecular Weight784.72 g/mol
Exact Mass783.18
IUPAC Name—
SMILESC/[C-]=C(/C)C(C)=CC.CCCC[c-]1cccc1.[B]=C1C=C(c2c(F)c(F)c(F)c(F)c2F)C(c2c(F)c(F)c(F)c(F)c2F)=C1CCCC.[Zr+2]
InChIInChI=1S/C21H10BF10.C9H13.C8H13.Zr/c1-2-3-4-6-8(22)5-7(10-12(23)16(27)20(31)17(28)13(10)24)9(6)11-14(25)18(29)21(32)19(30)15(11)26;1-2-3-6-9-7-4-5-8-9;1-5-7(3)8(4)6-2;/h5H,2-4H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,1-4H3;/q;2*-1;+2
InChIKeyCZLDIXAJMRGPCU-UHFFFAOYSA-N
XLogP11.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157097577?
The IUPAC name of CID 157097577 (CID 157097577) is not available.
What is the SMILES notation for CID 157097577?
The canonical SMILES for CID 157097577 is C/[C-]=C(/C)C(C)=CC.CCCC[c-]1cccc1.[B]=C1C=C(c2c(F)c(F)c(F)c(F)c2F)C(c2c(F)c(F)c(F)c(F)c2F)=C1CCCC.[Zr+2].
What is the InChIKey of CID 157097577?
The InChIKey is CZLDIXAJMRGPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BF10.C9H13.C8H13.Zr/c1-2-3-4-6-8(22)5-7(10-12(23)16(27)20(31)17(28)13(10)24)9(6)11-14(25)18(29)21(32)19(30)15(11)26;1-2-3-6-9-7-4-5-8-9;1-5-7(3)8(4)6-2;/h5H,2-4H2,1H3;4-5,7-8H,2-3,6H2,1H3;5H,1-4H3;/q;2*-1;+2.
What are the key properties of CID 157097577?
CID 157097577 has a molecular weight of 784.72 g/mol, XLogP of 11.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157097577 is sourced from PubChem (CID 157097577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).