2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol

C42H38F2N4O2 — CID 140633478

IUPAC2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
SMILESCN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(Nc2ccccc2-c2ccccc2)c1O
InChIInChI=1S/C42H38F2N4O2/c1-46(26-29-22-31(43)24-37(41(29)49)45-36-17-9-6-14-33(36)28-12-4-3-5-13-28)20-21-47(2)27-30-23-32(44)25-40(42(30)50)48-38-18-10-7-15-34(38)35-16-8-11-19-39(35)48/h3-19,22-25,45,49-50H,20-21,26-27H2,1-2H3
InChIKeyAPIMQTJWSHDMHN-UHFFFAOYSA-N
MW668.79 g/mol
LogP9.45
Rot. Bonds11

About 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol

2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol (PubChem CID 140633478) has the molecular formula C42H38F2N4O2 and a molecular weight of 668.79 g/mol. Its IUPAC name is 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol.

Molecular Properties

Compound Name2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
PubChem CID140633478
Molecular FormulaC42H38F2N4O2
Molecular Weight668.79 g/mol
Exact Mass668.30
IUPAC Name2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol
SMILESCN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(Nc2ccccc2-c2ccccc2)c1O
InChIInChI=1S/C42H38F2N4O2/c1-46(26-29-22-31(43)24-37(41(29)49)45-36-17-9-6-14-33(36)28-12-4-3-5-13-28)20-21-47(2)27-30-23-32(44)25-40(42(30)50)48-38-18-10-7-15-34(38)35-16-8-11-19-39(35)48/h3-19,22-25,45,49-50H,20-21,26-27H2,1-2H3
InChIKeyAPIMQTJWSHDMHN-UHFFFAOYSA-N
XLogP9.45
TPSA63.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2,7-di-tert-butyl-9H-carbazol9-yl)-5'-fluoro-3'-methyl-5-(2,4,4trimethylpentan-2-yl)-[1,1'-biphenyl]2,2'-diol
CID 123572932
3-(2,7-di-tert-butyl-9H-carbazol-9-yl)5'-fluoro-5-(2,4,4-trimethylpentan-2-yl)[1,1'-biphenyl]-2,2'-diol
CID 138987021
2-[4-(2-Amino-5-carbazol-9-ylphenyl)-2,5-difluorophenyl]-4-carbazol-9-ylphenol
CID 59146905
2-Carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol
CID 89955082
2-[[2-(5-fluoro-1H-indol-2-yl)-6-methylpiperidin-1-yl]methyl]phenol
CID 117777875
N-[3-carbazol-9-yl-2,4-difluoro-5-[2-hydroxy-N-(methyliminomethyl)anilino]phenyl]-N-[2-(methylamino)phenyl]formamide
CID 123203874
2-Carbazol-9-yl-6-[4-ethyl-6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]hexyl]-4-fluorophenol
CID 123260645
2-Carbazol-9-yl-4-fluoro-6-[6-[[5-fluoro-2-hydroxy-3-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl)phenyl]methyl-methylamino]-3-methylhexyl]phenol
CID 123345376
2-Carbazol-9-yl-4-fluoro-6-pentylphenol
CID 123478334
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
2-Carbazol-9-yl-4-fluoro-6-methylphenol
CID 134172184
1-[(Z)-2-(2,4-difluorophenyl)ethenyl]-3-[(2-hydroxyphenyl)iminomethyl]indol-2-ol
CID 136368172

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol?
The IUPAC name of 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol (CID 140633478) is 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol.
What is the SMILES notation for 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol?
The canonical SMILES for 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol is CN(CCN(C)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O)Cc1cc(F)cc(Nc2ccccc2-c2ccccc2)c1O.
What is the InChIKey of 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol?
The InChIKey is APIMQTJWSHDMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N4O2/c1-46(26-29-22-31(43)24-37(41(29)49)45-36-17-9-6-14-33(36)28-12-4-3-5-13-28)20-21-47(2)27-30-23-32(44)25-40(42(30)50)48-38-18-10-7-15-34(38)35-16-8-11-19-39(35)48/h3-19,22-25,45,49-50H,20-21,26-27H2,1-2H3.
What are the key properties of 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol?
2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol has a molecular weight of 668.79 g/mol, XLogP of 9.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluoro-6-(2-phenylanilino)phenol is sourced from PubChem (CID 140633478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).