3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine

C33H36N6O3 — CID 118975113

IUPAC3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine
SMILESCC1(c2ccc(OCC3CC(COc4ccc(C5(C)N=N5)cc4)CC(COc4ccc(C5(C)N=N5)cc4)C3)cc2)N=N1
InChIInChI=1S/C33H36N6O3/c1-31(34-35-31)25-4-10-28(11-5-25)40-19-22-16-23(20-41-29-12-6-26(7-13-29)32(2)36-37-32)18-24(17-22)21-42-30-14-8-27(9-15-30)33(3)38-39-33/h4-15,22-24H,16-21H2,1-3H3
InChIKeyVOTUXVBJLBQBAI-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.17
Rot. Bonds12

About 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine

3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine (PubChem CID 118975113) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine.

Molecular Properties

Compound Name3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine
PubChem CID118975113
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine
SMILESCC1(c2ccc(OCC3CC(COc4ccc(C5(C)N=N5)cc4)CC(COc4ccc(C5(C)N=N5)cc4)C3)cc2)N=N1
InChIInChI=1S/C33H36N6O3/c1-31(34-35-31)25-4-10-28(11-5-25)40-19-22-16-23(20-41-29-12-6-26(7-13-29)32(2)36-37-32)18-24(17-22)21-42-30-14-8-27(9-15-30)33(3)38-39-33/h4-15,22-24H,16-21H2,1-3H3
InChIKeyVOTUXVBJLBQBAI-UHFFFAOYSA-N
XLogP8.17
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine?
The IUPAC name of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine (CID 118975113) is 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine.
What is the SMILES notation for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine?
The canonical SMILES for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine is CC1(c2ccc(OCC3CC(COc4ccc(C5(C)N=N5)cc4)CC(COc4ccc(C5(C)N=N5)cc4)C3)cc2)N=N1.
What is the InChIKey of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine?
The InChIKey is VOTUXVBJLBQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-31(34-35-31)25-4-10-28(11-5-25)40-19-22-16-23(20-41-29-12-6-26(7-13-29)32(2)36-37-32)18-24(17-22)21-42-30-14-8-27(9-15-30)33(3)38-39-33/h4-15,22-24H,16-21H2,1-3H3.
What are the key properties of 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine?
3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine has a molecular weight of 564.69 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-bis[[4-(3-methyldiazirin-3-yl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-3-methyldiazirine is sourced from PubChem (CID 118975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).