[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium

C65H73FN3O3+ — CID 137200913

IUPAC[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium
SMILESCc1cc(C)c(N(CCO)c2ccc(C(=C3C=CC(=[N+](CCO)c4c(C)cc(C)cc4C)C=C3)c3c(-c4ccccc4)n(CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc34)c(F)c2)c(C)c1
InChIInChI=1S/C65H72FN3O3/c1-41-34-43(3)60(44(4)35-41)67(30-32-70)50-24-22-48(23-25-50)58(52-27-26-51(40-56(52)66)68(31-33-71)61-45(5)36-42(2)37-46(61)6)59-53-20-16-17-21-57(53)69(62(59)49-18-14-13-15-19-49)29-28-47-38-54(64(7,8)9)63(72)55(39-47)65(10,11)12/h13-27,34-40,70-71H,28-33H2,1-12H3/p+1
InChIKeyPXXWMCFYDVDZMQ-UHFFFAOYSA-O
MW963.31 g/mol
LogP14.68
Rot. Bonds13

About [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium

[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium (PubChem CID 137200913) has the molecular formula C65H73FN3O3+ and a molecular weight of 963.31 g/mol. Its IUPAC name is [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium.

Molecular Properties

Compound Name[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium
PubChem CID137200913
Molecular FormulaC65H73FN3O3+
Molecular Weight963.31 g/mol
Exact Mass962.56
IUPAC Name[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium
SMILESCc1cc(C)c(N(CCO)c2ccc(C(=C3C=CC(=[N+](CCO)c4c(C)cc(C)cc4C)C=C3)c3c(-c4ccccc4)n(CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc34)c(F)c2)c(C)c1
InChIInChI=1S/C65H72FN3O3/c1-41-34-43(3)60(44(4)35-41)67(30-32-70)50-24-22-48(23-25-50)58(52-27-26-51(40-56(52)66)68(31-33-71)61-45(5)36-42(2)37-46(61)6)59-53-20-16-17-21-57(53)69(62(59)49-18-14-13-15-19-49)29-28-47-38-54(64(7,8)9)63(72)55(39-47)65(10,11)12/h13-27,34-40,70-71H,28-33H2,1-12H3/p+1
InChIKeyPXXWMCFYDVDZMQ-UHFFFAOYSA-O
XLogP14.68
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.31
LogP ≤ 514.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium?
The IUPAC name of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium (CID 137200913) is [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium.
What is the SMILES notation for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium?
The canonical SMILES for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium is Cc1cc(C)c(N(CCO)c2ccc(C(=C3C=CC(=[N+](CCO)c4c(C)cc(C)cc4C)C=C3)c3c(-c4ccccc4)n(CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc34)c(F)c2)c(C)c1.
What is the InChIKey of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium?
The InChIKey is PXXWMCFYDVDZMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H72FN3O3/c1-41-34-43(3)60(44(4)35-41)67(30-32-70)50-24-22-48(23-25-50)58(52-27-26-51(40-56(52)66)68(31-33-71)61-45(5)36-42(2)37-46(61)6)59-53-20-16-17-21-57(53)69(62(59)49-18-14-13-15-19-49)29-28-47-38-54(64(7,8)9)63(72)55(39-47)65(10,11)12/h13-27,34-40,70-71H,28-33H2,1-12H3/p+1.
What are the key properties of [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium?
[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium has a molecular weight of 963.31 g/mol, XLogP of 14.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-2-phenylindol-3-yl]-[2-fluoro-4-[N-(2-hydroxyethyl)-2,4,6-trimethylanilino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-(2,4,6-trimethylphenyl)azanium is sourced from PubChem (CID 137200913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).