[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol

C62H63NO2 — CID 59518323

IUPAC[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol
SMILESCC(C)CCCC(C)CCOc1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c(CO)cc1/C=C/c1ccccc1
InChIInChI=1S/C62H63NO2/c1-45(2)15-14-16-46(3)39-40-65-61-42-51(53(44-64)41-52(61)32-26-48-19-10-7-11-20-48)31-25-50-29-35-55(36-30-50)63(54-33-27-49(28-34-54)24-23-47-17-8-6-9-18-47)56-37-38-58-57-21-12-13-22-59(57)62(4,5)60(58)43-56/h6-13,17-38,41-43,45-46,64H,14-16,39-40,44H2,1-5H3/b24-23+,31-25+,32-26+
InChIKeyWFWYIJDTWOFKBW-MWUZIFNVSA-N
MW854.19 g/mol
LogP16.70
Rot. Bonds18

About [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol

[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol (PubChem CID 59518323) has the molecular formula C62H63NO2 and a molecular weight of 854.19 g/mol. Its IUPAC name is [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol
PubChem CID59518323
Molecular FormulaC62H63NO2
Molecular Weight854.19 g/mol
Exact Mass853.49
IUPAC Name[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol
SMILESCC(C)CCCC(C)CCOc1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c(CO)cc1/C=C/c1ccccc1
InChIInChI=1S/C62H63NO2/c1-45(2)15-14-16-46(3)39-40-65-61-42-51(53(44-64)41-52(61)32-26-48-19-10-7-11-20-48)31-25-50-29-35-55(36-30-50)63(54-33-27-49(28-34-54)24-23-47-17-8-6-9-18-47)56-37-38-58-57-21-12-13-22-59(57)62(4,5)60(58)43-56/h6-13,17-38,41-43,45-46,64H,14-16,39-40,44H2,1-5H3/b24-23+,31-25+,32-26+
InChIKeyWFWYIJDTWOFKBW-MWUZIFNVSA-N
XLogP16.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.19
LogP ≤ 516.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol?
The IUPAC name of [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol (CID 59518323) is [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol.
What is the SMILES notation for [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol?
The canonical SMILES for [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol is CC(C)CCCC(C)CCOc1cc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc2)c(CO)cc1/C=C/c1ccccc1.
What is the InChIKey of [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol?
The InChIKey is WFWYIJDTWOFKBW-MWUZIFNVSA-N. The full InChI is InChI=1S/C62H63NO2/c1-45(2)15-14-16-46(3)39-40-65-61-42-51(53(44-64)41-52(61)32-26-48-19-10-7-11-20-48)31-25-50-29-35-55(36-30-50)63(54-33-27-49(28-34-54)24-23-47-17-8-6-9-18-47)56-37-38-58-57-21-12-13-22-59(57)62(4,5)60(58)43-56/h6-13,17-38,41-43,45-46,64H,14-16,39-40,44H2,1-5H3/b24-23+,31-25+,32-26+.
What are the key properties of [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol?
[2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol has a molecular weight of 854.19 g/mol, XLogP of 16.70, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(E)-2-phenylethenyl]anilino]phenyl]ethenyl]-4-(3,7-dimethyloctoxy)-5-[(E)-2-phenylethenyl]phenyl]methanol is sourced from PubChem (CID 59518323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).