[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane

C43H42NOP — CID 73159461

IUPAC[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=NC(Cc6ccccc6)CO5)c42)CC3)c1
InChIInChI=1S/C43H42NOP/c1-28-20-29(2)23-36(22-28)46(37-24-30(3)21-31(4)25-37)39-15-9-13-34-17-19-43(41(34)39)18-16-33-12-8-14-38(40(33)43)42-44-35(27-45-42)26-32-10-6-5-7-11-32/h5-15,20-25,35H,16-19,26-27H2,1-4H3
InChIKeyHIVLVUWPNHHMAS-UHFFFAOYSA-N
MW619.79 g/mol
LogP8.25
Rot. Bonds6

About [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane

[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane (PubChem CID 73159461) has the molecular formula C43H42NOP and a molecular weight of 619.79 g/mol. Its IUPAC name is [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane.

Molecular Properties

Compound Name[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane
PubChem CID73159461
Molecular FormulaC43H42NOP
Molecular Weight619.79 g/mol
Exact Mass619.30
IUPAC Name[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane
SMILESCc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=NC(Cc6ccccc6)CO5)c42)CC3)c1
InChIInChI=1S/C43H42NOP/c1-28-20-29(2)23-36(22-28)46(37-24-30(3)21-31(4)25-37)39-15-9-13-34-17-19-43(41(34)39)18-16-33-12-8-14-38(40(33)43)42-44-35(27-45-42)26-32-10-6-5-7-11-32/h5-15,20-25,35H,16-19,26-27H2,1-4H3
InChIKeyHIVLVUWPNHHMAS-UHFFFAOYSA-N
XLogP8.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-7,7-Bis((4S)-(phenyl)oxazol-2-yl))-2,2,3,3-tetrahydro-1,1-spirobiindane
CID 16655517
(2R)-2-Phenyl-4-((1S)-7'-((4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)-2,2',3,3'-tetrahydro-1,1'-spirobi(inden)-7-yl)-2,5-dihydro-1,3-oxazole
CID 52921690
(4S)-4-Benzyl-2-[(1S)-7'-(diphenylphosphanyl)-2,2',3,3'-tetrahydro-1,1'-spirobi[inden]-7-yl]-4,5-dihydro-1,3-oxazole
CID 52921689
[(3S)-4-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-ditert-butylphenyl)phosphanium;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168332841
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(3R)-4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphanium;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168333055
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(3S)-4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphanium;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168333056
bis(3,5-ditert-butylphenyl)-[(3S)-4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphanium;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 168333343
(4S)-2-((R)-2'-(Diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl)-4-phenyl-4,5-dihydrooxazole
CID 44604315
(S)-4-(tert-butyl)-2-((S)-2'-(diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl)-4,5-dihydrooxazole
CID 10907863
(4S)-2-((R)-2'-(Diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl)-4-isopropyl-4,5-dihydrooxazole
CID 10918650
[2-[(4R)-4-benzhydryl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
CID 58626934
(4S)-4-(Adamantan-1-yl)-2-(2-(diphenylphosphanyl)phenyl)-4,5-dihydrooxazole
CID 58626935

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane?
The IUPAC name of [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane (CID 73159461) is [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane.
What is the SMILES notation for [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane?
The canonical SMILES for [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane is Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2cccc3c2C2(CCc4cccc(C5=NC(Cc6ccccc6)CO5)c42)CC3)c1.
What is the InChIKey of [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane?
The InChIKey is HIVLVUWPNHHMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42NOP/c1-28-20-29(2)23-36(22-28)46(37-24-30(3)21-31(4)25-37)39-15-9-13-34-17-19-43(41(34)39)18-16-33-12-8-14-38(40(33)43)42-44-35(27-45-42)26-32-10-6-5-7-11-32/h5-15,20-25,35H,16-19,26-27H2,1-4H3.
What are the key properties of [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane?
[4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane has a molecular weight of 619.79 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-3,3'-spirobi[1,2-dihydroindene]-4'-yl]-bis(3,5-dimethylphenyl)phosphane is sourced from PubChem (CID 73159461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).