4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]

C45H42 — CID 145306498

IUPAC4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]
SMILESCC/C(C)=C(C(\CC)=C(/CC=C(C)C)c1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21)/c1ccccc1
InChIInChI=1S/C45H42/c1-6-31(5)43(32-18-9-8-10-19-32)33(7-2)34(29-28-30(3)4)37-23-17-27-42-44(37)38-22-13-16-26-41(38)45(42)39-24-14-11-20-35(39)36-21-12-15-25-40(36)45/h8-28H,6-7,29H2,1-5H3/b34-33+,43-31-
InChIKeyPEFUONFCSMLXCR-YOECZEIUSA-N
MW582.83 g/mol
LogP12.43
Rot. Bonds7

About 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]

4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene] (PubChem CID 145306498) has the molecular formula C45H42 and a molecular weight of 582.83 g/mol. Its IUPAC name is 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]
PubChem CID145306498
Molecular FormulaC45H42
Molecular Weight582.83 g/mol
Exact Mass582.33
IUPAC Name4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]
SMILESCC/C(C)=C(C(\CC)=C(/CC=C(C)C)c1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21)/c1ccccc1
InChIInChI=1S/C45H42/c1-6-31(5)43(32-18-9-8-10-19-32)33(7-2)34(29-28-30(3)4)37-23-17-27-42-44(37)38-22-13-16-26-41(38)45(42)39-24-14-11-20-35(39)36-21-12-15-25-40(36)45/h8-28H,6-7,29H2,1-5H3/b34-33+,43-31-
InChIKeyPEFUONFCSMLXCR-YOECZEIUSA-N
XLogP12.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 512.43
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'}

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Related Compounds

4-(3-methylpent-2-en-2-yl)-9-(2-methylphenyl)-9-phenylfluorene
CID 145306340
bis(9,9'-spirobi[fluorene]-4'-yl)methanone
CID 90059622
1-(9,9-diphenylfluoren-4-yl)-N-(1-phenylethenyl)ethanimine
CID 178165620
1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)ethylidene-methylborane
CID 142504823
3-[9,9-bis(2-methylphenyl)fluoren-4-yl]but-3-enenitrile
CID 161443765
9,9-bis(4-amino-3,5-diethylphenyl)fluorene-4-carboxylic acid
CID 139612538
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
9,9'-spirobi[fluorene]-4'-ylboronic acid
CID 71249292
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139
2,4-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-1-yl-1,3,5-triazine;bis(9,9-diphenylfluoren-4-yl)methanone;bis(9,9'-spirobi[fluorene]-4'-yl)methanone
CID 162245318
4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537139
4,4'-bis(2-phenylethenyl)-9,9'-spirobi[fluorene]
CID 123900439

Frequently Asked Questions

What is the IUPAC name of 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]?
The IUPAC name of 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene] (CID 145306498) is 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene].
What is the SMILES notation for 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]?
The canonical SMILES for 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene] is CC/C(C)=C(C(\CC)=C(/CC=C(C)C)c1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21)/c1ccccc1.
What is the InChIKey of 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]?
The InChIKey is PEFUONFCSMLXCR-YOECZEIUSA-N. The full InChI is InChI=1S/C45H42/c1-6-31(5)43(32-18-9-8-10-19-32)33(7-2)34(29-28-30(3)4)37-23-17-27-42-44(37)38-22-13-16-26-41(38)45(42)39-24-14-11-20-35(39)36-21-12-15-25-40(36)45/h8-28H,6-7,29H2,1-5H3/b34-33+,43-31-.
What are the key properties of 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene]?
4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene] has a molecular weight of 582.83 g/mol, XLogP of 12.43, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(5E,7Z)-6-ethyl-2,8-dimethyl-7-phenyldeca-2,5,7-trien-5-yl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 145306498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).