6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol

C56H43NO3 — CID 145137928

IUPAC6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol
SMILESCCc1c(C)c(O)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3c-4ccc4ccccc34)cc2)c(O)c1O
InChIInChI=1S/C56H43NO3/c1-3-42-34(2)53(58)51(55(60)54(42)59)38-23-28-40(29-24-38)57(39-26-21-36(22-27-39)35-13-5-4-6-14-35)41-30-32-46-47-31-25-37-15-7-8-16-43(37)52(47)56(50(46)33-41)48-19-11-9-17-44(48)45-18-10-12-20-49(45)56/h4-11,13-19,21-33,58-60H,3,12,20H2,1-2H3
InChIKeyYWCFGCZJYBFQAZ-UHFFFAOYSA-N
MW777.96 g/mol
LogP14.06
Rot. Bonds6

About 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol

6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol (PubChem CID 145137928) has the molecular formula C56H43NO3 and a molecular weight of 777.96 g/mol. Its IUPAC name is 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol
PubChem CID145137928
Molecular FormulaC56H43NO3
Molecular Weight777.96 g/mol
Exact Mass777.32
IUPAC Name6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol
SMILESCCc1c(C)c(O)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3c-4ccc4ccccc34)cc2)c(O)c1O
InChIInChI=1S/C56H43NO3/c1-3-42-34(2)53(58)51(55(60)54(42)59)38-23-28-40(29-24-38)57(39-26-21-36(22-27-39)35-13-5-4-6-14-35)41-30-32-46-47-31-25-37-15-7-8-16-43(37)52(47)56(50(46)33-41)48-19-11-9-17-44(48)45-18-10-12-20-49(45)56/h4-11,13-19,21-33,58-60H,3,12,20H2,1-2H3
InChIKeyYWCFGCZJYBFQAZ-UHFFFAOYSA-N
XLogP14.06
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.96
LogP ≤ 514.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenylnaphthalen-2-yl)-N-[4-(4-phenylphenyl)phenyl]spiro[1,2-dihydrofluorene-9,9'-fluorene]-3'-amine
CID 156558420
N-(4-phenylphenyl)-N-spiro[benzo[a]fluorene-11,9'-fluorene]-9-ylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134194037
7'-chloro-N,N-bis(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-1'-amine
CID 142521254
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]aniline
CID 145272645
N-phenyl-N-[4-[1-[4-(4-phenylphenyl)phenyl]naphthalen-2-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 166048497
N,N-bis(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193953
N-(9',9'-dimethylspiro[7,8-dihydrofluorene-9,10'-anthracene]-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 142480985
9-phenyl-N-(4-phenylphenyl)-N-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylcarbazol-3-amine
CID 134216030
N,4-diphenyl-N-[4-[4-(9-phenyl-1,2-dihydrofluoren-9-yl)phenyl]phenyl]aniline
CID 70822820
N,N-bis(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-amine
CID 137493209
2-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-N,6-N,6-N-tris(9,9-dimethylfluoren-2-yl)-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 89189585
N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134193960

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol?
The IUPAC name of 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol (CID 145137928) is 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol.
What is the SMILES notation for 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol?
The canonical SMILES for 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol is CCc1c(C)c(O)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3c-4ccc4ccccc34)cc2)c(O)c1O.
What is the InChIKey of 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol?
The InChIKey is YWCFGCZJYBFQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43NO3/c1-3-42-34(2)53(58)51(55(60)54(42)59)38-23-28-40(29-24-38)57(39-26-21-36(22-27-39)35-13-5-4-6-14-35)41-30-32-46-47-31-25-37-15-7-8-16-43(37)52(47)56(50(46)33-41)48-19-11-9-17-44(48)45-18-10-12-20-49(45)56/h4-11,13-19,21-33,58-60H,3,12,20H2,1-2H3.
What are the key properties of 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol?
6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol has a molecular weight of 777.96 g/mol, XLogP of 14.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-3-[4-(4-phenyl-N-spiro[1,2-dihydrofluorene-9,11'-benzo[a]fluorene]-9'-ylanilino)phenyl]benzene-1,2,4-triol is sourced from PubChem (CID 145137928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).