2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]

C61H42O2P2 — CID 176589935

IUPAC2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)ccc2-3)cc1
InChIInChI=1S/C61H42O2P2/c62-64(47-17-5-1-6-18-47,48-19-7-2-8-20-48)51-35-29-43(30-36-51)45-33-39-55-56-40-34-46(42-60(56)61(59(55)41-45)57-27-15-13-25-53(57)54-26-14-16-28-58(54)61)44-31-37-52(38-32-44)65(63,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H
InChIKeyNJCAYKKBZYFSDF-UHFFFAOYSA-N
MW868.95 g/mol
LogP12.64
Rot. Bonds8

About 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]

2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene] (PubChem CID 176589935) has the molecular formula C61H42O2P2 and a molecular weight of 868.95 g/mol. Its IUPAC name is 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
PubChem CID176589935
Molecular FormulaC61H42O2P2
Molecular Weight868.95 g/mol
Exact Mass868.27
IUPAC Name2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)ccc2-3)cc1
InChIInChI=1S/C61H42O2P2/c62-64(47-17-5-1-6-18-47,48-19-7-2-8-20-48)51-35-29-43(30-36-51)45-33-39-55-56-40-34-46(42-60(56)61(59(55)41-45)57-27-15-13-25-53(57)54-26-14-16-28-58(54)61)44-31-37-52(38-32-44)65(63,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H
InChIKeyNJCAYKKBZYFSDF-UHFFFAOYSA-N
XLogP12.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.95
LogP ≤ 512.64
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

2'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388508
3'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388643
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]
CID 153483754
3-(4-diphenylphosphorylphenyl)-9,9-diphenylfluoren-2-ol
CID 146367956
2'-(4-bromophenyl)-7'-phenyl-9,9'-spirobi[fluorene]
CID 142716244
3'-(3-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 130379369
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
triphenyl-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]silane
CID 177494395
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene] (CID 176589935) is 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene] is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc(P(=O)(c5ccccc5)c5ccccc5)cc4)ccc2-3)cc1.
What is the InChIKey of 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]?
The InChIKey is NJCAYKKBZYFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42O2P2/c62-64(47-17-5-1-6-18-47,48-19-7-2-8-20-48)51-35-29-43(30-36-51)45-33-39-55-56-40-34-46(42-60(56)61(59(55)41-45)57-27-15-13-25-53(57)54-26-14-16-28-58(54)61)44-31-37-52(38-32-44)65(63,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H.
What are the key properties of 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene]?
2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene] has a molecular weight of 868.95 g/mol, XLogP of 12.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(4-diphenylphosphorylphenyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 176589935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).