CID 10897019

C28H37BN6Nb-3 — CID 10897019

IUPAC—
SMILESCc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[CH2-]/C=C(/C)C(=[Nb])c1ccccc1.[CH2-]C
InChIInChI=1S/C15H21BN6.C11H11.C2H5.Nb/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-10(2)9-11-7-5-4-6-8-11;1-2;/h7-9H,1-6H3;3-8H,1H2,2H3;1H2,2H3;/q3*-1;/b;10-3-;;
InChIKeyWQYYWBVKGVZDRP-UOIPEJFSSA-N
MW561.36 g/mol
LogP5.43
Rot. Bonds5

About CID 10897019

CID 10897019 (PubChem CID 10897019) has the molecular formula C28H37BN6Nb-3 and a molecular weight of 561.36 g/mol.

Molecular Properties

Compound NameCID 10897019
PubChem CID10897019
Molecular FormulaC28H37BN6Nb-3
Molecular Weight561.36 g/mol
Exact Mass561.23
IUPAC Name—
SMILESCc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[CH2-]/C=C(/C)C(=[Nb])c1ccccc1.[CH2-]C
InChIInChI=1S/C15H21BN6.C11H11.C2H5.Nb/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-10(2)9-11-7-5-4-6-8-11;1-2;/h7-9H,1-6H3;3-8H,1H2,2H3;1H2,2H3;/q3*-1;/b;10-3-;;
InChIKeyWQYYWBVKGVZDRP-UOIPEJFSSA-N
XLogP5.43
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10897019?
The IUPAC name of CID 10897019 (CID 10897019) is not available.
What is the SMILES notation for CID 10897019?
The canonical SMILES for CID 10897019 is Cc1cc(C)n([B-](n2nc(C)cc2C)n2nc(C)cc2C)n1.[CH2-]/C=C(/C)C(=[Nb])c1ccccc1.[CH2-]C.
What is the InChIKey of CID 10897019?
The InChIKey is WQYYWBVKGVZDRP-UOIPEJFSSA-N. The full InChI is InChI=1S/C15H21BN6.C11H11.C2H5.Nb/c1-10-7-13(4)20(17-10)16(21-14(5)8-11(2)18-21)22-15(6)9-12(3)19-22;1-3-10(2)9-11-7-5-4-6-8-11;1-2;/h7-9H,1-6H3;3-8H,1H2,2H3;1H2,2H3;/q3*-1;/b;10-3-;;.
What are the key properties of CID 10897019?
CID 10897019 has a molecular weight of 561.36 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10897019 is sourced from PubChem (CID 10897019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).