CID 21335536

C22H26BN4 — CID 21335536

IUPAC—
SMILESCC1=C(C)N([B]N2C(C)=C(C)N(C)c3ccccc32)c2ccccc2N1C
InChIInChI=1S/C22H26BN4/c1-15-17(3)26(21-13-9-7-11-19(21)24(15)5)23-27-18(4)16(2)25(6)20-12-8-10-14-22(20)27/h7-14H,1-6H3
InChIKeyHNUWXKRMSPBHHS-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.94
Rot. Bonds2

About CID 21335536

CID 21335536 (PubChem CID 21335536) has the molecular formula C22H26BN4 and a molecular weight of 357.29 g/mol.

Molecular Properties

Compound NameCID 21335536
PubChem CID21335536
Molecular FormulaC22H26BN4
Molecular Weight357.29 g/mol
Exact Mass357.23
IUPAC Name—
SMILESCC1=C(C)N([B]N2C(C)=C(C)N(C)c3ccccc32)c2ccccc2N1C
InChIInChI=1S/C22H26BN4/c1-15-17(3)26(21-13-9-7-11-19(21)24(15)5)23-27-18(4)16(2)25(6)20-12-8-10-14-22(20)27/h7-14H,1-6H3
InChIKeyHNUWXKRMSPBHHS-UHFFFAOYSA-N
XLogP4.94
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21335536?
The IUPAC name of CID 21335536 (CID 21335536) is not available.
What is the SMILES notation for CID 21335536?
The canonical SMILES for CID 21335536 is CC1=C(C)N([B]N2C(C)=C(C)N(C)c3ccccc32)c2ccccc2N1C.
What is the InChIKey of CID 21335536?
The InChIKey is HNUWXKRMSPBHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN4/c1-15-17(3)26(21-13-9-7-11-19(21)24(15)5)23-27-18(4)16(2)25(6)20-12-8-10-14-22(20)27/h7-14H,1-6H3.
What are the key properties of CID 21335536?
CID 21335536 has a molecular weight of 357.29 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21335536 is sourced from PubChem (CID 21335536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).