2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]

C58H49OP — CID 134550600

IUPAC2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]
SMILESCC/C=C\C1=C(C)C2(c3cc(C)ccc31)c1ccccc1C1CCC(P(=O)(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)CC12
InChIInChI=1S/C58H49OP/c1-4-5-19-42-38(3)57(54-34-37(2)28-31-47(42)54)50-24-13-9-22-45(50)48-32-29-40(35-55(48)57)60(59,39-17-7-6-8-18-39)41-30-33-49-46-23-12-16-27-53(46)58(56(49)36-41)51-25-14-10-20-43(51)44-21-11-15-26-52(44)58/h5-28,30-31,33-34,36,40,48,55H,4,29,32,35H2,1-3H3/b19-5-
InChIKeyJMIDOCXCODASPT-IPKBDRFQSA-N
MW793.00 g/mol
LogP13.66
Rot. Bonds5

About 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]

2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] (PubChem CID 134550600) has the molecular formula C58H49OP and a molecular weight of 793.00 g/mol. Its IUPAC name is 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]
PubChem CID134550600
Molecular FormulaC58H49OP
Molecular Weight793.00 g/mol
Exact Mass792.35
IUPAC Name2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]
SMILESCC/C=C\C1=C(C)C2(c3cc(C)ccc31)c1ccccc1C1CCC(P(=O)(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)CC12
InChIInChI=1S/C58H49OP/c1-4-5-19-42-38(3)57(54-34-37(2)28-31-47(42)54)50-24-13-9-22-45(50)48-32-29-40(35-55(48)57)60(59,39-17-7-6-8-18-39)41-30-33-49-46-23-12-16-27-53(46)58(56(49)36-41)51-25-14-10-20-43(51)44-21-11-15-26-52(44)58/h5-28,30-31,33-34,36,40,48,55H,4,29,32,35H2,1-3H3/b19-5-
InChIKeyJMIDOCXCODASPT-IPKBDRFQSA-N
XLogP13.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.00
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] with MolForge

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Related Compounds

(2R)-2,7-bis(diphenylphosphoryl)-2'-methylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-fluorene]
CID 134550587
2'-diphenylphosphoryl-2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-phenylphosphoryl]-7,7'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-fluorene]
CID 134550569
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
CID 58607554
CID 58607554
2-methyl-2'-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)sulfinyl]-9,9'-spirobi[fluorene]
CID 59167173
(2S)-3'-[(Z)-but-1-enyl]-2-ethyl-2'-methylspiro[cyclopentane-1,1'-indene]
CID 143093039
2'-diphenylphosphoryl-7'-[(4-methylcyclohexa-2,4-dien-1-yl)-phenylphosphoryl]-9,9'-spirobi[fluorene]
CID 134550611
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
(2E,3Z)-3'-ethenyl-2-ethylidene-6'-methyl-2'-[(Z)-prop-1-enyl]-3-propylidene-1,1'-spirobi[indene]
CID 144569336
methane;2-methyl-9,9-diphenylfluorene
CID 144583572
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605

Frequently Asked Questions

What is the IUPAC name of 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The IUPAC name of 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] (CID 134550600) is 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] is CC/C=C\C1=C(C)C2(c3cc(C)ccc31)c1ccccc1C1CCC(P(=O)(c3ccccc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)CC12.
What is the InChIKey of 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]?
The InChIKey is JMIDOCXCODASPT-IPKBDRFQSA-N. The full InChI is InChI=1S/C58H49OP/c1-4-5-19-42-38(3)57(54-34-37(2)28-31-47(42)54)50-24-13-9-22-45(50)48-32-29-40(35-55(48)57)60(59,39-17-7-6-8-18-39)41-30-33-49-46-23-12-16-27-53(46)58(56(49)36-41)51-25-14-10-20-43(51)44-21-11-15-26-52(44)58/h5-28,30-31,33-34,36,40,48,55H,4,29,32,35H2,1-3H3/b19-5-.
What are the key properties of 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene]?
2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] has a molecular weight of 793.00 g/mol, XLogP of 13.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3'-[(Z)-but-1-enyl]-2',6'-dimethylspiro[1,2,3,4,4a,9a-hexahydrofluorene-9,1'-indene]-2-yl]-phenylphosphoryl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 134550600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).