6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C26H30Cl2NOP — CID 6270737

IUPAC6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)C1
InChIInChI=1S/C26H30Cl2NOP/c1-25(2)14-22-15-26(3,18-25)19-29(22)31(30,16-23(27)20-10-6-4-7-11-20)17-24(28)21-12-8-5-9-13-21/h4-13,16-17,22H,14-15,18-19H2,1-3H3/b23-16-,24-17-
InChIKeyUZBBMJVJRGCNLR-KHFFFTKUSA-N
MW474.41 g/mol
LogP8.64
Rot. Bonds5

About 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 6270737) has the molecular formula C26H30Cl2NOP and a molecular weight of 474.41 g/mol. Its IUPAC name is 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID6270737
Molecular FormulaC26H30Cl2NOP
Molecular Weight474.41 g/mol
Exact Mass473.14
IUPAC Name6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)C1
InChIInChI=1S/C26H30Cl2NOP/c1-25(2)14-22-15-26(3,18-25)19-29(22)31(30,16-23(27)20-10-6-4-7-11-20)17-24(28)21-12-8-5-9-13-21/h4-13,16-17,22H,14-15,18-19H2,1-3H3/b23-16-,24-17-
InChIKeyUZBBMJVJRGCNLR-KHFFFTKUSA-N
XLogP8.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 6270737) is 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2P(=O)(/C=C(\Cl)c2ccccc2)/C=C(\Cl)c2ccccc2)C1.
What is the InChIKey of 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is UZBBMJVJRGCNLR-KHFFFTKUSA-N. The full InChI is InChI=1S/C26H30Cl2NOP/c1-25(2)14-22-15-26(3,18-25)19-29(22)31(30,16-23(27)20-10-6-4-7-11-20)17-24(28)21-12-8-5-9-13-21/h4-13,16-17,22H,14-15,18-19H2,1-3H3/b23-16-,24-17-.
What are the key properties of 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 474.41 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 6270737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).