CID 89194975

C26H34BN3O — CID 89194975

IUPAC—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CCCO)CC4)cc(C)nc32)c(C)c1
InChIInChI=1S/C26H34BN3O/c1-16-13-22(27)14-17(2)25(16)30-20(5)19(4)24-23(15-18(3)28-26(24)30)29-10-8-21(9-11-29)7-6-12-31/h13-15,21,31H,6-12H2,1-5H3
InChIKeyKNSYFKHYERDJGS-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.35
Rot. Bonds5

About CID 89194975

CID 89194975 (PubChem CID 89194975) has the molecular formula C26H34BN3O and a molecular weight of 415.39 g/mol.

Molecular Properties

Compound NameCID 89194975
PubChem CID89194975
Molecular FormulaC26H34BN3O
Molecular Weight415.39 g/mol
Exact Mass415.28
IUPAC Name—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CCCO)CC4)cc(C)nc32)c(C)c1
InChIInChI=1S/C26H34BN3O/c1-16-13-22(27)14-17(2)25(16)30-20(5)19(4)24-23(15-18(3)28-26(24)30)29-10-8-21(9-11-29)7-6-12-31/h13-15,21,31H,6-12H2,1-5H3
InChIKeyKNSYFKHYERDJGS-UHFFFAOYSA-N
XLogP4.35
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 89194975?
The IUPAC name of CID 89194975 (CID 89194975) is not available.
What is the SMILES notation for CID 89194975?
The canonical SMILES for CID 89194975 is [B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(CCCO)CC4)cc(C)nc32)c(C)c1.
What is the InChIKey of CID 89194975?
The InChIKey is KNSYFKHYERDJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BN3O/c1-16-13-22(27)14-17(2)25(16)30-20(5)19(4)24-23(15-18(3)28-26(24)30)29-10-8-21(9-11-29)7-6-12-31/h13-15,21,31H,6-12H2,1-5H3.
What are the key properties of CID 89194975?
CID 89194975 has a molecular weight of 415.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89194975 is sourced from PubChem (CID 89194975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).