About 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline
2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline (PubChem CID 175922901) has the molecular formula C42H52NO2P
and a molecular weight of 633.86 g/mol. Its IUPAC name is 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline.
Molecular Properties
| Compound Name | 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline |
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| PubChem CID | 175922901 |
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| Molecular Formula | C42H52NO2P |
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| Molecular Weight | 633.86 g/mol |
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| Exact Mass | 633.37 |
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| IUPAC Name | 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline |
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| SMILES | CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1(c2ccccc2-c2ccccc2N)CCCCC1 |
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| InChI | InChI=1S/C42H52NO2P/c1-30(2)44-38-25-17-26-39(45-31(3)4)41(38)35-22-11-14-27-40(35)46(32-18-7-5-8-19-32)42(28-15-6-16-29-42)36-23-12-9-20-33(36)34-21-10-13-24-37(34)43/h9-14,17,20-27,30-32H,5-8,15-16,18-19,28-29,43H2,1-4H3 |
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| InChIKey | DEQATYHOAASHBO-UHFFFAOYSA-N |
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| XLogP | 11.48 |
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| TPSA | 44.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.86 |
| LogP ≤ 5 | 11.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?
The IUPAC name of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline (CID 175922901) is 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline.
What is the SMILES notation for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?
The canonical SMILES for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline is CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1(c2ccccc2-c2ccccc2N)CCCCC1.
What is the InChIKey of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?
The InChIKey is DEQATYHOAASHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52NO2P/c1-30(2)44-38-25-17-26-39(45-31(3)4)41(38)35-22-11-14-27-40(35)46(32-18-7-5-8-19-32)42(28-15-6-16-29-42)36-23-12-9-20-33(36)34-21-10-13-24-37(34)43/h9-14,17,20-27,30-32H,5-8,15-16,18-19,28-29,43H2,1-4H3.
What are the key properties of 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline?
2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline has a molecular weight of 633.86 g/mol, XLogP of 11.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline is sourced from PubChem (CID 175922901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).