(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol

C48H66IrNOP — CID 139253038

IUPAC(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(N)c42)CC3)cc(C(C)(C)C)c1.CCCO.[Ir]
InChIInChI=1S/C45H58NP.C3H8O.Ir/c1-41(2,3)31-23-32(42(4,5)6)26-35(25-31)47(36-27-33(43(7,8)9)24-34(28-36)44(10,11)12)38-18-14-16-30-20-22-45(40(30)38)21-19-29-15-13-17-37(46)39(29)45;1-2-3-4;/h13-18,23-28H,19-22,46H2,1-12H3;4H,2-3H2,1H3;/t45-;;/m1../s1
InChIKeyCVHCJAGNIKGJAA-AOGDZFGQSA-N
MW896.25 g/mol
LogP10.78
Rot. Bonds4

About (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol

(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol (PubChem CID 139253038) has the molecular formula C48H66IrNOP and a molecular weight of 896.25 g/mol. Its IUPAC name is (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol.

Molecular Properties

Compound Name(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol
PubChem CID139253038
Molecular FormulaC48H66IrNOP
Molecular Weight896.25 g/mol
Exact Mass896.45
IUPAC Name(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(N)c42)CC3)cc(C(C)(C)C)c1.CCCO.[Ir]
InChIInChI=1S/C45H58NP.C3H8O.Ir/c1-41(2,3)31-23-32(42(4,5)6)26-35(25-31)47(36-27-33(43(7,8)9)24-34(28-36)44(10,11)12)38-18-14-16-30-20-22-45(40(30)38)21-19-29-15-13-17-37(46)39(29)45;1-2-3-4;/h13-18,23-28H,19-22,46H2,1-12H3;4H,2-3H2,1H3;/t45-;;/m1../s1
InChIKeyCVHCJAGNIKGJAA-AOGDZFGQSA-N
XLogP10.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.25
LogP ≤ 510.78
H-Bond Donors ≤ 52
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 (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol?
The IUPAC name of (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol (CID 139253038) is (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol.
What is the SMILES notation for (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol?
The canonical SMILES for (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@]2(CCc4cccc(N)c42)CC3)cc(C(C)(C)C)c1.CCCO.[Ir].
What is the InChIKey of (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol?
The InChIKey is CVHCJAGNIKGJAA-AOGDZFGQSA-N. The full InChI is InChI=1S/C45H58NP.C3H8O.Ir/c1-41(2,3)31-23-32(42(4,5)6)26-35(25-31)47(36-27-33(43(7,8)9)24-34(28-36)44(10,11)12)38-18-14-16-30-20-22-45(40(30)38)21-19-29-15-13-17-37(46)39(29)45;1-2-3-4;/h13-18,23-28H,19-22,46H2,1-12H3;4H,2-3H2,1H3;/t45-;;/m1../s1.
What are the key properties of (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol?
(3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol has a molecular weight of 896.25 g/mol, XLogP of 10.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine;iridium trihydride;propan-1-ol is sourced from PubChem (CID 139253038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).