CID 162030737

C27H37BF3 — CID 162030737

IUPAC—
SMILESCCCCCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1.C[B]C
InChIInChI=1S/C25H31F3.C2H6B/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22;1-3-2/h12-19H,2-11H2,1H3;1-2H3
InChIKeyFNJFIZTVXVBOLA-UHFFFAOYSA-N
MW429.40 g/mol
LogP9.19
Rot. Bonds8

About CID 162030737

CID 162030737 (PubChem CID 162030737) has the molecular formula C27H37BF3 and a molecular weight of 429.40 g/mol.

Molecular Properties

Compound NameCID 162030737
PubChem CID162030737
Molecular FormulaC27H37BF3
Molecular Weight429.40 g/mol
Exact Mass429.29
IUPAC Name—
SMILESCCCCCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1.C[B]C
InChIInChI=1S/C25H31F3.C2H6B/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22;1-3-2/h12-19H,2-11H2,1H3;1-2H3
InChIKeyFNJFIZTVXVBOLA-UHFFFAOYSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162030737?
The IUPAC name of CID 162030737 (CID 162030737) is not available.
What is the SMILES notation for CID 162030737?
The canonical SMILES for CID 162030737 is CCCCCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1.C[B]C.
What is the InChIKey of CID 162030737?
The InChIKey is FNJFIZTVXVBOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3.C2H6B/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-23(26)25(28)24(27)17-22;1-3-2/h12-19H,2-11H2,1H3;1-2H3.
What are the key properties of CID 162030737?
CID 162030737 has a molecular weight of 429.40 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162030737 is sourced from PubChem (CID 162030737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).