2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane

C35H47N3O2 — CID 175096982

IUPAC2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
SMILESCCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C35H47N3O2/c1-2-3-4-8-19-39-32-14-10-28(11-15-32)34(35-30-22-26-21-27(24-30)25-31(35)23-26)29-12-16-33(17-13-29)40-20-9-6-5-7-18-37-38-36/h10-17,26-27,30-31H,2-9,18-25H2,1H3/b35-34-
InChIKeyBZGNZWSVSCZCCU-KNWKATPGSA-N
MW541.78 g/mol
LogP10.15
Rot. Bonds16

About 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane

2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane (PubChem CID 175096982) has the molecular formula C35H47N3O2 and a molecular weight of 541.78 g/mol. Its IUPAC name is 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane.

Molecular Properties

Compound Name2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
PubChem CID175096982
Molecular FormulaC35H47N3O2
Molecular Weight541.78 g/mol
Exact Mass541.37
IUPAC Name2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane
SMILESCCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C35H47N3O2/c1-2-3-4-8-19-39-32-14-10-28(11-15-32)34(35-30-22-26-21-27(24-30)25-31(35)23-26)29-12-16-33(17-13-29)40-20-9-6-5-7-18-37-38-36/h10-17,26-27,30-31H,2-9,18-25H2,1H3/b35-34-
InChIKeyBZGNZWSVSCZCCU-KNWKATPGSA-N
XLogP10.15
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-[2-adamantylidene-[4-[6-[bis(2-hydroxyethyl)amino]hexoxy]phenyl]methyl]phenoxy]hexyl-(2-hydroxyethyl)amino]ethanol
CID 155789979
1-[6-[4-[2-adamantylidene-[4-[6-(1-methylazepan-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylazepan-1-ium
CID 155789964
1-[5-[4-[2-adamantylidene-[4-[5-(1-methylazepan-1-ium-1-yl)pentoxy]phenyl]methyl]phenoxy]pentyl]-1-methylazepan-1-ium
CID 155789958
1-[6-[4-[2-adamantylidene-[4-[6-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpiperidin-1-ium-4-ol
CID 155789985
1-(6-azidohexoxy)-4-[(E)-2-[4-(6-azidohexoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 102424524
[(2S)-1-[6-[4-[2-adamantylidene-[4-[6-[(2S)-2-(hydroxymethyl)-1-methylpyrrolidin-1-ium-1-yl]hexoxy]phenyl]methyl]phenoxy]hexyl]-1-methylpyrrolidin-1-ium-2-yl]methanol diiodide
CID 161028333
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
CID 160816106
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[1-[4-[4-[2-adamantylidene-[4-[4-(1-methylpiperidin-1-ium-1-yl)butoxy]phenyl]methyl]phenoxy]butyl]piperidin-1-ium-1-yl]methanol diiodide
CID 175104109
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
CID 170827229

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane?
The IUPAC name of 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane (CID 175096982) is 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane.
What is the SMILES notation for 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane?
The canonical SMILES for 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane is CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN=[N+]=[N-])cc2)cc1.
What is the InChIKey of 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane?
The InChIKey is BZGNZWSVSCZCCU-KNWKATPGSA-N. The full InChI is InChI=1S/C35H47N3O2/c1-2-3-4-8-19-39-32-14-10-28(11-15-32)34(35-30-22-26-21-27(24-30)25-31(35)23-26)29-12-16-33(17-13-29)40-20-9-6-5-7-18-37-38-36/h10-17,26-27,30-31H,2-9,18-25H2,1H3/b35-34-.
What are the key properties of 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane?
2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane has a molecular weight of 541.78 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-azidohexoxy)phenyl]-(4-hexoxyphenyl)methylidene]adamantane is sourced from PubChem (CID 175096982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).