CID 159856008

C20H17BkN3 — CID 159856008

IUPAC—
SMILESCc1[c-]ccc2c1-[n+]1c(nc3ccc4ccc(C)n(C)c4c31)C2.[Bk]
InChIInChI=1S/C20H17N3.Bk/c1-12-5-4-6-15-11-17-21-16-10-9-14-8-7-13(2)22(3)19(14)20(16)23(17)18(12)15;/h4,6-10H,11H2,1-3H3;
InChIKeyNQNOZMILPMBKJM-UHFFFAOYSA-N
MW546.38 g/mol
LogP3.32
Rot. Bonds

About CID 159856008

CID 159856008 (PubChem CID 159856008) has the molecular formula C20H17BkN3 and a molecular weight of 546.38 g/mol.

Molecular Properties

Compound NameCID 159856008
PubChem CID159856008
Molecular FormulaC20H17BkN3
Molecular Weight546.38 g/mol
Exact Mass546.21
IUPAC Name—
SMILESCc1[c-]ccc2c1-[n+]1c(nc3ccc4ccc(C)n(C)c4c31)C2.[Bk]
InChIInChI=1S/C20H17N3.Bk/c1-12-5-4-6-15-11-17-21-16-10-9-14-8-7-13(2)22(3)19(14)20(16)23(17)18(12)15;/h4,6-10H,11H2,1-3H3;
InChIKeyNQNOZMILPMBKJM-UHFFFAOYSA-N
XLogP3.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159856008?
The IUPAC name of CID 159856008 (CID 159856008) is not available.
What is the SMILES notation for CID 159856008?
The canonical SMILES for CID 159856008 is Cc1[c-]ccc2c1-[n+]1c(nc3ccc4ccc(C)n(C)c4c31)C2.[Bk].
What is the InChIKey of CID 159856008?
The InChIKey is NQNOZMILPMBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3.Bk/c1-12-5-4-6-15-11-17-21-16-10-9-14-8-7-13(2)22(3)19(14)20(16)23(17)18(12)15;/h4,6-10H,11H2,1-3H3;.
What are the key properties of CID 159856008?
CID 159856008 has a molecular weight of 546.38 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159856008 is sourced from PubChem (CID 159856008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).