diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane

C29H30NOP — CID 89352972

IUPACdiphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3P(c3ccccc3)c3ccccc3)=N[C@H]21
InChIInChI=1S/C29H30NOP/c1-28(2)23-18-19-29(28,3)26-25(23)30-27(31-26)22-16-10-11-17-24(22)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,23,25-26H,18-19H2,1-3H3/t23-,25-,26-,29-/m1/s1
InChIKeyUENQLYRDUWFELH-CTDWIVFPSA-N
MW439.54 g/mol
LogP5.41
Rot. Bonds4

About diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane

diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane (PubChem CID 89352972) has the molecular formula C29H30NOP and a molecular weight of 439.54 g/mol. Its IUPAC name is diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane.

Molecular Properties

Compound Namediphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane
PubChem CID89352972
Molecular FormulaC29H30NOP
Molecular Weight439.54 g/mol
Exact Mass439.21
IUPAC Namediphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3P(c3ccccc3)c3ccccc3)=N[C@H]21
InChIInChI=1S/C29H30NOP/c1-28(2)23-18-19-29(28,3)26-25(23)30-27(31-26)22-16-10-11-17-24(22)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,23,25-26H,18-19H2,1-3H3/t23-,25-,26-,29-/m1/s1
InChIKeyUENQLYRDUWFELH-CTDWIVFPSA-N
XLogP5.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane?
The IUPAC name of diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane (CID 89352972) is diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane.
What is the SMILES notation for diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane?
The canonical SMILES for diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane is CC1(C)[C@@H]2CC[C@]1(C)[C@@H]1OC(c3ccccc3P(c3ccccc3)c3ccccc3)=N[C@H]21.
What is the InChIKey of diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane?
The InChIKey is UENQLYRDUWFELH-CTDWIVFPSA-N. The full InChI is InChI=1S/C29H30NOP/c1-28(2)23-18-19-29(28,3)26-25(23)30-27(31-26)22-16-10-11-17-24(22)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,23,25-26H,18-19H2,1-3H3/t23-,25-,26-,29-/m1/s1.
What are the key properties of diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane?
diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane has a molecular weight of 439.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[2-[(1S,2S,6R,7S)-1,10,10-trimethyl-3-oxa-5-azatricyclo[5.2.1.02,6]dec-4-en-4-yl]phenyl]phosphane is sourced from PubChem (CID 89352972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).