CID 142562922

C28H29BN4 — CID 142562922

IUPAC—
SMILES[B]c1c(C)c(C)c(C)c(C)c1/C=C/C(=C)Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1
InChIInChI=1S/C28H29BN4/c1-16(8-11-25-19(4)17(2)18(3)20(5)28(25)29)32-27-13-24-12-22(9-10-23(24)14-31-27)26-15-30-21(6)33(26)7/h8-15H,1H2,2-7H3,(H,31,32)/b11-8+
InChIKeyVYUDZEQBFCNPKJ-DHZHZOJOSA-N
MW432.38 g/mol
LogP5.61
Rot. Bonds5

About CID 142562922

CID 142562922 (PubChem CID 142562922) has the molecular formula C28H29BN4 and a molecular weight of 432.38 g/mol.

Molecular Properties

Compound NameCID 142562922
PubChem CID142562922
Molecular FormulaC28H29BN4
Molecular Weight432.38 g/mol
Exact Mass432.25
IUPAC Name—
SMILES[B]c1c(C)c(C)c(C)c(C)c1/C=C/C(=C)Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1
InChIInChI=1S/C28H29BN4/c1-16(8-11-25-19(4)17(2)18(3)20(5)28(25)29)32-27-13-24-12-22(9-10-23(24)14-31-27)26-15-30-21(6)33(26)7/h8-15H,1H2,2-7H3,(H,31,32)/b11-8+
InChIKeyVYUDZEQBFCNPKJ-DHZHZOJOSA-N
XLogP5.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 142562922?
The IUPAC name of CID 142562922 (CID 142562922) is not available.
What is the SMILES notation for CID 142562922?
The canonical SMILES for CID 142562922 is [B]c1c(C)c(C)c(C)c(C)c1/C=C/C(=C)Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1.
What is the InChIKey of CID 142562922?
The InChIKey is VYUDZEQBFCNPKJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H29BN4/c1-16(8-11-25-19(4)17(2)18(3)20(5)28(25)29)32-27-13-24-12-22(9-10-23(24)14-31-27)26-15-30-21(6)33(26)7/h8-15H,1H2,2-7H3,(H,31,32)/b11-8+.
What are the key properties of CID 142562922?
CID 142562922 has a molecular weight of 432.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142562922 is sourced from PubChem (CID 142562922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).