CID 21360099

C26H20BF2 — CID 21360099

IUPAC—
SMILESC[B]c1c(C)cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1C
InChIInChI=1S/C26H20BF2/c1-17-13-22(14-18(2)26(17)27-4)11-9-20-5-7-21(8-6-20)10-12-23-15-24(28)19(3)25(29)16-23/h5-8,13-16H,1-4H3
InChIKeyNCACGDKEFYTAOR-UHFFFAOYSA-N
MW381.25 g/mol
LogP5.07
Rot. Bonds1

About CID 21360099

CID 21360099 (PubChem CID 21360099) has the molecular formula C26H20BF2 and a molecular weight of 381.25 g/mol.

Molecular Properties

Compound NameCID 21360099
PubChem CID21360099
Molecular FormulaC26H20BF2
Molecular Weight381.25 g/mol
Exact Mass381.16
IUPAC Name—
SMILESC[B]c1c(C)cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1C
InChIInChI=1S/C26H20BF2/c1-17-13-22(14-18(2)26(17)27-4)11-9-20-5-7-21(8-6-20)10-12-23-15-24(28)19(3)25(29)16-23/h5-8,13-16H,1-4H3
InChIKeyNCACGDKEFYTAOR-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.25
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21360099?
The IUPAC name of CID 21360099 (CID 21360099) is not available.
What is the SMILES notation for CID 21360099?
The canonical SMILES for CID 21360099 is C[B]c1c(C)cc(C#Cc2ccc(C#Cc3cc(F)c(C)c(F)c3)cc2)cc1C.
What is the InChIKey of CID 21360099?
The InChIKey is NCACGDKEFYTAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BF2/c1-17-13-22(14-18(2)26(17)27-4)11-9-20-5-7-21(8-6-20)10-12-23-15-24(28)19(3)25(29)16-23/h5-8,13-16H,1-4H3.
What are the key properties of CID 21360099?
CID 21360099 has a molecular weight of 381.25 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21360099 is sourced from PubChem (CID 21360099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).