2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]

C52H46 — CID 123432459

IUPAC2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]
SMILESC=CC=CC1=C(C)C2=CC=CCC2C12C1=C(CCC=C1)c1ccc(C3=CC4=C(CC3)c3ccccc3C43c4ccccc4C4C(C)C=CCC43)cc12
InChIInChI=1S/C52H46/c1-4-5-20-42-33(3)36-16-6-10-21-43(36)51(42)44-22-11-7-17-37(44)39-28-26-34(30-48(39)51)35-27-29-40-38-18-8-12-23-45(38)52(49(40)31-35)46-24-13-9-19-41(46)50-32(2)15-14-25-47(50)52/h4-6,8-16,18-20,22-24,26,28,30-32,43,47,50H,1,7,17,21,25,27,29H2,2-3H3
InChIKeyNYXSXJLFBFCWJW-UHFFFAOYSA-N
MW670.94 g/mol
LogP12.86
Rot. Bonds3

About 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]

2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] (PubChem CID 123432459) has the molecular formula C52H46 and a molecular weight of 670.94 g/mol. Its IUPAC name is 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene].

Molecular Properties

Compound Name2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]
PubChem CID123432459
Molecular FormulaC52H46
Molecular Weight670.94 g/mol
Exact Mass670.36
IUPAC Name2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]
SMILESC=CC=CC1=C(C)C2=CC=CCC2C12C1=C(CCC=C1)c1ccc(C3=CC4=C(CC3)c3ccccc3C43c4ccccc4C4C(C)C=CCC43)cc12
InChIInChI=1S/C52H46/c1-4-5-20-42-33(3)36-16-6-10-21-43(36)51(42)44-22-11-7-17-37(44)39-28-26-34(30-48(39)51)35-27-29-40-38-18-8-12-23-45(38)52(49(40)31-35)46-24-13-9-19-41(46)50-32(2)15-14-25-47(50)52/h4-6,8-16,18-20,22-24,26,28,30-32,43,47,50H,1,7,17,21,25,27,29H2,2-3H3
InChIKeyNYXSXJLFBFCWJW-UHFFFAOYSA-N
XLogP12.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] with MolForge

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Related Compounds

2,4-bis(3-phenylphenyl)-6-(4-spiro[3,4-dihydrofluorene-9,9'-8,8a-dihydroxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 130379921
8-(10-cyclohexa-1,3-dien-1-yl-4a,9a-dihydroanthracen-9-yl)-2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6,6,12,12-tetramethyl-1,9,10,12a-tetrahydroindeno[1,2-b]fluorene
CID 90843034
8-[2'-[(Z)-pent-1-enyl]spiro[3,4-dihydrofluorene-9,3'-6,7-dihydroindene]-5'-yl]-2-(9,9'-spirobi[fluorene]-2-yl)-3,4-dihydrodibenzothiophene
CID 170206554
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
4-[9-(4-hydroxy-3-prop-2-enylcyclohexa-2,4-dien-1-yl)-3,4-dihydrofluoren-9-yl]-2-prop-2-enylphenol
CID 90350735
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 90774554
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
5-methyl-10-[6-(10-methylphenazin-5-yl)-9-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2-yl-10-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylanthracen-2-yl]phenazine
CID 89111089
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-(9,9'-spirobi[3,4-dihydrofluorene]-2'-yl)-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 89110924

Frequently Asked Questions

What is the IUPAC name of 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]?
The IUPAC name of 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] (CID 123432459) is 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene].
What is the SMILES notation for 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]?
The canonical SMILES for 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] is C=CC=CC1=C(C)C2=CC=CCC2C12C1=C(CCC=C1)c1ccc(C3=CC4=C(CC3)c3ccccc3C43c4ccccc4C4C(C)C=CCC43)cc12.
What is the InChIKey of 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]?
The InChIKey is NYXSXJLFBFCWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46/c1-4-5-20-42-33(3)36-16-6-10-21-43(36)51(42)44-22-11-7-17-37(44)39-28-26-34(30-48(39)51)35-27-29-40-38-18-8-12-23-45(38)52(49(40)31-35)46-24-13-9-19-41(46)50-32(2)15-14-25-47(50)52/h4-6,8-16,18-20,22-24,26,28,30-32,43,47,50H,1,7,17,21,25,27,29H2,2-3H3.
What are the key properties of 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene]?
2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] has a molecular weight of 670.94 g/mol, XLogP of 12.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-buta-1,3-dienyl-1-methylspiro[3a,4-dihydroindene-3,9'-5,6-dihydrofluorene]-2'-yl)-4-methylspiro[1,4,4a,9a-tetrahydrofluorene-9,9'-3,4-dihydrofluorene] is sourced from PubChem (CID 123432459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).