bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane

C45H57OP — CID 175942472

IUPACbis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCOc4ccccc42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C45H57OP/c1-41(2,3)31-24-32(42(4,5)6)27-35(26-31)47(36-28-33(43(7,8)9)25-34(29-36)44(10,11)12)39-19-15-16-30-20-21-45(40(30)39)22-23-46-38-18-14-13-17-37(38)45/h13-19,24-29H,20-23H2,1-12H3/t45-/m1/s1
InChIKeyAHLBOJPTCUFRQJ-WBVITSLISA-N
MW644.92 g/mol
LogP10.65
Rot. Bonds3

About bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane

bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane (PubChem CID 175942472) has the molecular formula C45H57OP and a molecular weight of 644.92 g/mol. Its IUPAC name is bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane.

Molecular Properties

Compound Namebis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane
PubChem CID175942472
Molecular FormulaC45H57OP
Molecular Weight644.92 g/mol
Exact Mass644.41
IUPAC Namebis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCOc4ccccc42)CC3)cc(C(C)(C)C)c1
InChIInChI=1S/C45H57OP/c1-41(2,3)31-24-32(42(4,5)6)27-35(26-31)47(36-28-33(43(7,8)9)25-34(29-36)44(10,11)12)39-19-15-16-30-20-21-45(40(30)39)22-23-46-38-18-14-13-17-37(38)45/h13-19,24-29H,20-23H2,1-12H3/t45-/m1/s1
InChIKeyAHLBOJPTCUFRQJ-WBVITSLISA-N
XLogP10.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.92
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane?
The IUPAC name of bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane (CID 175942472) is bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane.
What is the SMILES notation for bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane?
The canonical SMILES for bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cccc3c2[C@@]2(CCOc4ccccc42)CC3)cc(C(C)(C)C)c1.
What is the InChIKey of bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane?
The InChIKey is AHLBOJPTCUFRQJ-WBVITSLISA-N. The full InChI is InChI=1S/C45H57OP/c1-41(2,3)31-24-32(42(4,5)6)27-35(26-31)47(36-28-33(43(7,8)9)25-34(29-36)44(10,11)12)39-19-15-16-30-20-21-45(40(30)39)22-23-46-38-18-14-13-17-37(38)45/h13-19,24-29H,20-23H2,1-12H3/t45-/m1/s1.
What are the key properties of bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane?
bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane has a molecular weight of 644.92 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butylphenyl)-[(3R)-spiro[1,2-dihydroindene-3,4'-2,3-dihydrochromene]-4-yl]phosphane is sourced from PubChem (CID 175942472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).