2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine

C36H30NO2P — CID 57407981

IUPAC2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine
SMILESCOc1ccc([P@]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)[C@H]2Cc2ccccn2)c(OC)c1
InChIInChI=1S/C36H30NO2P/c1-38-28-17-19-33(32(22-28)39-2)40-23-26-15-14-24-9-3-5-12-29(24)35(26)36-30-13-6-4-10-25(30)16-18-31(36)34(40)21-27-11-7-8-20-37-27/h3-20,22,34H,21,23H2,1-2H3/t34-,40+/m1/s1
InChIKeyRLFDGYBLELEWKV-IKCXEYKWSA-N
MW539.62 g/mol
LogP8.68
Rot. Bonds5

About 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine

2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine (PubChem CID 57407981) has the molecular formula C36H30NO2P and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine
PubChem CID57407981
Molecular FormulaC36H30NO2P
Molecular Weight539.62 g/mol
Exact Mass539.20
IUPAC Name2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine
SMILESCOc1ccc([P@]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)[C@H]2Cc2ccccn2)c(OC)c1
InChIInChI=1S/C36H30NO2P/c1-38-28-17-19-33(32(22-28)39-2)40-23-26-15-14-24-9-3-5-12-29(24)35(26)36-30-13-6-4-10-25(30)16-18-31(36)34(40)21-27-11-7-8-20-37-27/h3-20,22,34H,21,23H2,1-2H3/t34-,40+/m1/s1
InChIKeyRLFDGYBLELEWKV-IKCXEYKWSA-N
XLogP8.68
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine?
The IUPAC name of 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine (CID 57407981) is 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine.
What is the SMILES notation for 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine?
The canonical SMILES for 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine is COc1ccc([P@]2Cc3ccc4ccccc4c3-c3c(ccc4ccccc34)[C@H]2Cc2ccccn2)c(OC)c1.
What is the InChIKey of 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine?
The InChIKey is RLFDGYBLELEWKV-IKCXEYKWSA-N. The full InChI is InChI=1S/C36H30NO2P/c1-38-28-17-19-33(32(22-28)39-2)40-23-26-15-14-24-9-3-5-12-29(24)35(26)36-30-13-6-4-10-25(30)16-18-31(36)34(40)21-27-11-7-8-20-37-27/h3-20,22,34H,21,23H2,1-2H3/t34-,40+/m1/s1.
What are the key properties of 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine?
2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine has a molecular weight of 539.62 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(12R,13R)-13-(2,4-dimethoxyphenyl)-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]methyl]pyridine is sourced from PubChem (CID 57407981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).