CID 173482593

C21H33B — CID 173482593

IUPAC—
SMILES[B]C1(CC)CC2CCCC(C34CC5CC(CC(C5)C3)C4)(C2)C1
InChIInChI=1S/C21H33B/c1-2-21(22)13-15-4-3-5-19(9-15,14-21)20-10-16-6-17(11-20)8-18(7-16)12-20/h15-18H,2-14H2,1H3
InChIKeyATAGULKTMAIPOO-UHFFFAOYSA-N
MW296.31 g/mol
LogP5.91
Rot. Bonds2

About CID 173482593

CID 173482593 (PubChem CID 173482593) has the molecular formula C21H33B and a molecular weight of 296.31 g/mol.

Molecular Properties

Compound NameCID 173482593
PubChem CID173482593
Molecular FormulaC21H33B
Molecular Weight296.31 g/mol
Exact Mass296.27
IUPAC Name—
SMILES[B]C1(CC)CC2CCCC(C34CC5CC(CC(C5)C3)C4)(C2)C1
InChIInChI=1S/C21H33B/c1-2-21(22)13-15-4-3-5-19(9-15,14-21)20-10-16-6-17(11-20)8-18(7-16)12-20/h15-18H,2-14H2,1H3
InChIKeyATAGULKTMAIPOO-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.31
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-propylbicyclo[3.3.1]nonane
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1,3-bis(3-ethyl-1-adamantyl)adamantane
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2,2,6,6-tetrakis(1-adamantyl)piperidine
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2,2-dimethyladamantane;bis(1,1-dimethylcyclohexane);bis(1,1-dimethylcyclopentane);2-ethyl-2-methyladamantane
CID 160775721
6-ethyltricyclo[4.3.1.03,8]decane
CID 173088739
1,1-diethyl-3-methylcyclohexane
CID 19090157
1-(1-adamantyl)-N,N-dimethylcyclopentan-1-amine
CID 512345
5-(1-adamantyl)adamantan-2-ol
CID 68898703
bicyclo[2.2.1]heptane;cyclohexane;ethanamine
CID 159865221
1-methyl-3-propylbicyclo[3.3.1]nonan-3-amine
CID 130315860

Frequently Asked Questions

What is the IUPAC name of CID 173482593?
The IUPAC name of CID 173482593 (CID 173482593) is not available.
What is the SMILES notation for CID 173482593?
The canonical SMILES for CID 173482593 is [B]C1(CC)CC2CCCC(C34CC5CC(CC(C5)C3)C4)(C2)C1.
What is the InChIKey of CID 173482593?
The InChIKey is ATAGULKTMAIPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33B/c1-2-21(22)13-15-4-3-5-19(9-15,14-21)20-10-16-6-17(11-20)8-18(7-16)12-20/h15-18H,2-14H2,1H3.
What are the key properties of CID 173482593?
CID 173482593 has a molecular weight of 296.31 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173482593 is sourced from PubChem (CID 173482593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).