CID 173170916

C56H80B2 — CID 173170916

IUPAC—
SMILES[B]C(c1ccccc1C([B])(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2)(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C56H80B2/c1-43-13-37-14-44(2,25-43)30-51(21-37,29-43)55(57,52-22-38-15-45(3,31-52)26-46(4,16-38)32-52)41-11-9-10-12-42(41)56(58,53-23-39-17-47(5,33-53)27-48(6,18-39)34-53)54-24-40-19-49(7,35-54)28-50(8,20-40)36-54/h9-12,37-40H,13-36H2,1-8H3
InChIKeyQDDQALSKTMCOHR-UHFFFAOYSA-N
MW774.88 g/mol
LogP14.40
Rot. Bonds6

About CID 173170916

CID 173170916 (PubChem CID 173170916) has the molecular formula C56H80B2 and a molecular weight of 774.88 g/mol.

Molecular Properties

Compound NameCID 173170916
PubChem CID173170916
Molecular FormulaC56H80B2
Molecular Weight774.88 g/mol
Exact Mass774.64
IUPAC Name—
SMILES[B]C(c1ccccc1C([B])(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2)(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C56H80B2/c1-43-13-37-14-44(2,25-43)30-51(21-37,29-43)55(57,52-22-38-15-45(3,31-52)26-46(4,16-38)32-52)41-11-9-10-12-42(41)56(58,53-23-39-17-47(5,33-53)27-48(6,18-39)34-53)54-24-40-19-49(7,35-54)28-50(8,20-40)36-54/h9-12,37-40H,13-36H2,1-8H3
InChIKeyQDDQALSKTMCOHR-UHFFFAOYSA-N
XLogP14.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.88
LogP ≤ 514.40
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-(2-methoxyphenyl)-3,5-dimethyladamantane
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N-benzyl-3,5-dimethyladamantan-1-amine
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(3S,5R)-3,5-dimethyl-N-[(2R)-2-phenylpropyl]adamantan-1-amine
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(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine
CID 41495401
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
3,5-dimethyl-N-(2-phenylethyl)adamantan-1-amine
CID 17157081
2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine
CID 79987752
2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
CID 22228789
(3,5-dimethyl-1-adamantyl)-(2-methylphenyl)methanone
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N'-(3,5-dimethyl-1-adamantyl)-N-(2-methylphenyl)ethanimidamide
CID 19427061

Frequently Asked Questions

What is the IUPAC name of CID 173170916?
The IUPAC name of CID 173170916 (CID 173170916) is not available.
What is the SMILES notation for CID 173170916?
The canonical SMILES for CID 173170916 is [B]C(c1ccccc1C([B])(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2)(C12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of CID 173170916?
The InChIKey is QDDQALSKTMCOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80B2/c1-43-13-37-14-44(2,25-43)30-51(21-37,29-43)55(57,52-22-38-15-45(3,31-52)26-46(4,16-38)32-52)41-11-9-10-12-42(41)56(58,53-23-39-17-47(5,33-53)27-48(6,18-39)34-53)54-24-40-19-49(7,35-54)28-50(8,20-40)36-54/h9-12,37-40H,13-36H2,1-8H3.
What are the key properties of CID 173170916?
CID 173170916 has a molecular weight of 774.88 g/mol, XLogP of 14.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173170916 is sourced from PubChem (CID 173170916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).