[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene

C26H30N12O — CID 175450385

IUPAC[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene
SMILES[N-]=[N+]=NC1CCCC(C(OC(c2ccccc2)C2CCCC(N=[N+]=[N-])C2N=[N+]=[N-])c2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C26H30N12O/c27-35-31-21-15-7-13-19(23(21)33-37-29)25(17-9-3-1-4-10-17)39-26(18-11-5-2-6-12-18)20-14-8-16-22(32-36-28)24(20)34-38-30/h1-6,9-12,19-26H,7-8,13-16H2
InChIKeyRBHVKRHHWOAWQF-UHFFFAOYSA-N
MW526.61 g/mol
LogP8.80
Rot. Bonds10

About [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene

[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene (PubChem CID 175450385) has the molecular formula C26H30N12O and a molecular weight of 526.61 g/mol. Its IUPAC name is [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene.

Molecular Properties

Compound Name[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene
PubChem CID175450385
Molecular FormulaC26H30N12O
Molecular Weight526.61 g/mol
Exact Mass526.27
IUPAC Name[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene
SMILES[N-]=[N+]=NC1CCCC(C(OC(c2ccccc2)C2CCCC(N=[N+]=[N-])C2N=[N+]=[N-])c2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C26H30N12O/c27-35-31-21-15-7-13-19(23(21)33-37-29)25(17-9-3-1-4-10-17)39-26(18-11-5-2-6-12-18)20-14-8-16-22(32-36-28)24(20)34-38-30/h1-6,9-12,19-26H,7-8,13-16H2
InChIKeyRBHVKRHHWOAWQF-UHFFFAOYSA-N
XLogP8.80
TPSA204.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene?
The IUPAC name of [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene (CID 175450385) is [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene.
What is the SMILES notation for [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene?
The canonical SMILES for [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene is [N-]=[N+]=NC1CCCC(C(OC(c2ccccc2)C2CCCC(N=[N+]=[N-])C2N=[N+]=[N-])c2ccccc2)C1N=[N+]=[N-].
What is the InChIKey of [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene?
The InChIKey is RBHVKRHHWOAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N12O/c27-35-31-21-15-7-13-19(23(21)33-37-29)25(17-9-3-1-4-10-17)39-26(18-11-5-2-6-12-18)20-14-8-16-22(32-36-28)24(20)34-38-30/h1-6,9-12,19-26H,7-8,13-16H2.
What are the key properties of [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene?
[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene has a molecular weight of 526.61 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene is sourced from PubChem (CID 175450385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).