2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline

C38H40NOP — CID 102495127

IUPAC2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline
SMILESNc1ccccc1Oc1ccc2ccccc2c1-c1c(P(C2CCCCC2)C2CCCCC2)ccc2ccccc12
InChIInChI=1S/C38H40NOP/c39-33-21-11-12-22-34(33)40-35-25-23-27-13-7-9-19-31(27)37(35)38-32-20-10-8-14-28(32)24-26-36(38)41(29-15-3-1-4-16-29)30-17-5-2-6-18-30/h7-14,19-26,29-30H,1-6,15-18,39H2
InChIKeyDTYXVEYZYWZWOA-UHFFFAOYSA-N
MW557.72 g/mol
LogP10.81
Rot. Bonds6

About 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline

2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline (PubChem CID 102495127) has the molecular formula C38H40NOP and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline.

Molecular Properties

Compound Name2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline
PubChem CID102495127
Molecular FormulaC38H40NOP
Molecular Weight557.72 g/mol
Exact Mass557.28
IUPAC Name2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline
SMILESNc1ccccc1Oc1ccc2ccccc2c1-c1c(P(C2CCCCC2)C2CCCCC2)ccc2ccccc12
InChIInChI=1S/C38H40NOP/c39-33-21-11-12-22-34(33)40-35-25-23-27-13-7-9-19-31(27)37(35)38-32-20-10-8-14-28(32)24-26-36(38)41(29-15-3-1-4-16-29)30-17-5-2-6-18-30/h7-14,19-26,29-30H,1-6,15-18,39H2
InChIKeyDTYXVEYZYWZWOA-UHFFFAOYSA-N
XLogP10.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline?
The IUPAC name of 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline (CID 102495127) is 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline.
What is the SMILES notation for 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline?
The canonical SMILES for 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline is Nc1ccccc1Oc1ccc2ccccc2c1-c1c(P(C2CCCCC2)C2CCCCC2)ccc2ccccc12.
What is the InChIKey of 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline?
The InChIKey is DTYXVEYZYWZWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40NOP/c39-33-21-11-12-22-34(33)40-35-25-23-27-13-7-9-19-31(27)37(35)38-32-20-10-8-14-28(32)24-26-36(38)41(29-15-3-1-4-16-29)30-17-5-2-6-18-30/h7-14,19-26,29-30H,1-6,15-18,39H2.
What are the key properties of 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline?
2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline has a molecular weight of 557.72 g/mol, XLogP of 10.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-dicyclohexylphosphanylnaphthalen-1-yl)naphthalen-2-yl]oxyaniline is sourced from PubChem (CID 102495127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).