[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane

C46H46N2P2 — CID 134837496

IUPAC[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H46N2P2/c1-5-21-39(22-6-1)49(40-23-7-2-8-24-40)45-31-15-13-19-37(45)35-47-33-17-29-43(47)44-30-18-34-48(44)36-38-20-14-16-32-46(38)50(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-28,31-32,43-44H,17-18,29-30,33-36H2/t43-,44-/m1/s1
InChIKeyTUUWKJRWCKBBQJ-NDOUMJCMSA-N
MW688.84 g/mol
LogP7.83
Rot. Bonds11

About [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane

[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane (PubChem CID 134837496) has the molecular formula C46H46N2P2 and a molecular weight of 688.84 g/mol. Its IUPAC name is [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane
PubChem CID134837496
Molecular FormulaC46H46N2P2
Molecular Weight688.84 g/mol
Exact Mass688.31
IUPAC Name[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H46N2P2/c1-5-21-39(22-6-1)49(40-23-7-2-8-24-40)45-31-15-13-19-37(45)35-47-33-17-29-43(47)44-30-18-34-48(44)36-38-20-14-16-32-46(38)50(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-28,31-32,43-44H,17-18,29-30,33-36H2/t43-,44-/m1/s1
InChIKeyTUUWKJRWCKBBQJ-NDOUMJCMSA-N
XLogP7.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane (CID 134837496) is [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccccc2CN2CCC[C@@H]2[C@H]2CCCN2Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane?
The InChIKey is TUUWKJRWCKBBQJ-NDOUMJCMSA-N. The full InChI is InChI=1S/C46H46N2P2/c1-5-21-39(22-6-1)49(40-23-7-2-8-24-40)45-31-15-13-19-37(45)35-47-33-17-29-43(47)44-30-18-34-48(44)36-38-20-14-16-32-46(38)50(41-25-9-3-10-26-41)42-27-11-4-12-28-42/h1-16,19-28,31-32,43-44H,17-18,29-30,33-36H2/t43-,44-/m1/s1.
What are the key properties of [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane?
[2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane has a molecular weight of 688.84 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-[(2R)-1-[(2-diphenylphosphanylphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenyl]-diphenylphosphane is sourced from PubChem (CID 134837496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).