2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol

C52H61FN2O3 — CID 130323430

IUPAC2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol
SMILESCCC(CCO)=c1ccc(=C(c2ccc(N(CC)CCO)cc2F)c2c(-c3ccccc3)n(CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc1
InChIInChI=1S/C52H61FN2O3/c1-9-36(27-30-56)37-20-22-38(23-21-37)47(41-25-24-40(34-45(41)53)54(10-2)29-31-57)48-42-18-14-15-19-46(42)55(49(48)39-16-12-11-13-17-39)28-26-35-32-43(51(3,4)5)50(58)44(33-35)52(6,7)8/h11-25,32-34,56-58H,9-10,26-31H2,1-8H3/b37-36-,47-38-
InChIKeyKNZAPOQNGAIYCH-SIAMSHAUSA-N
MW781.07 g/mol
LogP10.00
Rot. Bonds13

About 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol

2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol (PubChem CID 130323430) has the molecular formula C52H61FN2O3 and a molecular weight of 781.07 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol
PubChem CID130323430
Molecular FormulaC52H61FN2O3
Molecular Weight781.07 g/mol
Exact Mass780.47
IUPAC Name2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol
SMILESCCC(CCO)=c1ccc(=C(c2ccc(N(CC)CCO)cc2F)c2c(-c3ccccc3)n(CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc1
InChIInChI=1S/C52H61FN2O3/c1-9-36(27-30-56)37-20-22-38(23-21-37)47(41-25-24-40(34-45(41)53)54(10-2)29-31-57)48-42-18-14-15-19-46(42)55(49(48)39-16-12-11-13-17-39)28-26-35-32-43(51(3,4)5)50(58)44(33-35)52(6,7)8/h11-25,32-34,56-58H,9-10,26-31H2,1-8H3/b37-36-,47-38-
InChIKeyKNZAPOQNGAIYCH-SIAMSHAUSA-N
XLogP10.00
TPSA68.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.07
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol (CID 130323430) is 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol is CCC(CCO)=c1ccc(=C(c2ccc(N(CC)CCO)cc2F)c2c(-c3ccccc3)n(CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc23)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol?
The InChIKey is KNZAPOQNGAIYCH-SIAMSHAUSA-N. The full InChI is InChI=1S/C52H61FN2O3/c1-9-36(27-30-56)37-20-22-38(23-21-37)47(41-25-24-40(34-45(41)53)54(10-2)29-31-57)48-42-18-14-15-19-46(42)55(49(48)39-16-12-11-13-17-39)28-26-35-32-43(51(3,4)5)50(58)44(33-35)52(6,7)8/h11-25,32-34,56-58H,9-10,26-31H2,1-8H3/b37-36-,47-38-.
What are the key properties of 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol?
2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol has a molecular weight of 781.07 g/mol, XLogP of 10.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[3-[[4-[ethyl(2-hydroxyethyl)amino]-2-fluorophenyl]-[4-(1-hydroxypentan-3-ylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-phenylindol-1-yl]ethyl]phenol is sourced from PubChem (CID 130323430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).