3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline

C82H81N2O2P3 — CID 155427790

About 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline

3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline (PubChem CID 155427790) has the molecular formula C82H81N2O2P3 and a molecular weight of 1219.48 g/mol. Its IUPAC name is 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline.

Molecular Properties

• Compound Name: 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline
• PubChem CID: 155427790
• Molecular Formula: C82H81N2O2P3
• Molecular Weight: 1219.48 g/mol
• Exact Mass: 1218.55
• IUPAC Name: 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline
• SMILES: CC1CCC(C(C)C)C(OP(c2ccccc2)c2ccccc2)(c2cc(-c3cc(C4=N[C@@H](C(C)C)CO4)c(-c4c(P(c5ccccc5)c5ccccc5)ccc5ccccc45)c4ccccc34)cc(N(C)[C@@H](C)CP(c3ccccc3)c3ccccc3)c2)C1
• InChI: InChI=1S/C82H81N2O2P3/c1-57(2)76-48-46-59(5)54-82(76,86-89(69-39-22-12-23-40-69)70-41-24-13-25-42-70)63-50-62(51-64(52-63)84(7)60(6)56-87(65-31-14-8-15-32-65)66-33-16-9-17-34-66)74-53-75(81-83-77(55-85-81)58(3)4)79(73-45-29-28-44-72(73)74)80-71-43-27-26-30-61(71)47-49-78(80)88(67-35-18-10-19-36-67)68-37-20-11-21-38-68/h8-45,47,49-53,57-60,76-77H,46,48,54-56H2,1-7H3/t59?,60-,76?,77+,82?/m0/s1
• InChIKey: XWENKQIBLUTANI-BPAKADCMSA-N
• XLogP: 18.20
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.48
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline?

The IUPAC name of 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline (CID 155427790) is 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline.

What is the SMILES notation for 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline?

The canonical SMILES for 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline is CC1CCC(C(C)C)C(OP(c2ccccc2)c2ccccc2)(c2cc(-c3cc(C4=N[C@@H](C(C)C)CO4)c(-c4c(P(c5ccccc5)c5ccccc5)ccc5ccccc45)c4ccccc34)cc(N(C)[C@@H](C)CP(c3ccccc3)c3ccccc3)c2)C1.

What is the InChIKey of 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline?

The InChIKey is XWENKQIBLUTANI-BPAKADCMSA-N. The full InChI is InChI=1S/C82H81N2O2P3/c1-57(2)76-48-46-59(5)54-82(76,86-89(69-39-22-12-23-40-69)70-41-24-13-25-42-70)63-50-62(51-64(52-63)84(7)60(6)56-87(65-31-14-8-15-32-65)66-33-16-9-17-34-66)74-53-75(81-83-77(55-85-81)58(3)4)79(73-45-29-28-44-72(73)74)80-71-43-27-26-30-61(71)47-49-78(80)88(67-35-18-10-19-36-67)68-37-20-11-21-38-68/h8-45,47,49-53,57-60,76-77H,46,48,54-56H2,1-7H3/t59?,60-,76?,77+,82?/m0/s1.

What are the key properties of 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline?

3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline has a molecular weight of 1219.48 g/mol, XLogP of 18.20, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-diphenylphosphanylnaphthalen-1-yl)-3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]-5-(1-diphenylphosphanyloxy-5-methyl-2-propan-2-ylcyclohexyl)-N-[(2S)-1-diphenylphosphanylpropan-2-yl]-N-methylaniline is sourced from PubChem (CID 155427790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).