4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile

C47H26F4N6 — CID 162712017

IUPAC4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)c(F)c2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C#N)c(F)c4)c4ccc(C#N)c(F)c4)c4ccccc4c2-3)cc1F
InChIInChI=1S/C47H26F4N6/c1-47(2)38-18-30(56(31-11-8-27(24-52)40(48)19-31)32-15-17-44(55-3)43(51)22-32)14-16-37(38)46-36-7-5-4-6-35(36)45(23-39(46)47)57(33-12-9-28(25-53)41(49)20-33)34-13-10-29(26-54)42(50)21-34/h4-23H,1-2H3
InChIKeyYYOMRCFVJDUWOI-UHFFFAOYSA-N
MW750.76 g/mol
LogP12.81
Rot. Bonds6

About 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile

4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile (PubChem CID 162712017) has the molecular formula C47H26F4N6 and a molecular weight of 750.76 g/mol. Its IUPAC name is 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile
PubChem CID162712017
Molecular FormulaC47H26F4N6
Molecular Weight750.76 g/mol
Exact Mass750.22
IUPAC Name4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)c(F)c2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C#N)c(F)c4)c4ccc(C#N)c(F)c4)c4ccccc4c2-3)cc1F
InChIInChI=1S/C47H26F4N6/c1-47(2)38-18-30(56(31-11-8-27(24-52)40(48)19-31)32-15-17-44(55-3)43(51)22-32)14-16-37(38)46-36-7-5-4-6-35(36)45(23-39(46)47)57(33-12-9-28(25-53)41(49)20-33)34-13-10-29(26-54)42(50)21-34/h4-23H,1-2H3
InChIKeyYYOMRCFVJDUWOI-UHFFFAOYSA-N
XLogP12.81
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile;4-(N-[5-(N-(4-cyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile;7,7-dimethyl-5-N,9-N-bis(4-methylphenyl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine;5-N,5-N,9-N,9-N-tetrakis(3,5-dimethylphenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
CID 165093256
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
7,7-dimethyl-5-N,5-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[c]fluorene-5,9-diamine
CID 162712053
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',5-N,5-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-2',5-diamine
CID 168775359
9-N-(2-fluorophenyl)-7,7-dimethyl-5-N-[3-methyl-4-(2-methylphenyl)phenyl]-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 144613209
7,7-dimethyl-N,N-diphenylbenzo[c]fluoren-5-amine
CID 162712377
5-N,9-N-di(dibenzothiophen-3-yl)-5-N,9-N-bis(2-fluorophenyl)-7,7-dimethylbenzo[c]fluorene-5,9-diamine
CID 144614256
9-N,9-N,19-N,19-N-tetrakis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 155323973
22-ethyl-12,12,22-trimethyl-9-N,9-N,19-N,19-N-tetraphenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine
CID 123586227
5-[(E)-2-[7,7-dimethyl-9-(N-phenylanilino)benzo[c]fluoren-5-yl]ethenyl]-7,7-dimethyl-N,N-diphenylbenzo[g]fluoren-9-amine
CID 59412990
7,7-dimethyl-5-N,9-N-diphenyl-5-N,9-N-bis(3-thiophen-2-ylphenyl)benzo[c]fluorene-5,9-diamine
CID 118049243
5-N-cyclohepta-1,3,6-trien-1-yl-7,7-dimethyl-5-N,9-N,9-N-triphenylbenzo[c]fluorene-5,9-diamine
CID 166865681

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile?
The IUPAC name of 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile (CID 162712017) is 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)c(F)c2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(C#N)c(F)c4)c4ccc(C#N)c(F)c4)c4ccccc4c2-3)cc1F.
What is the InChIKey of 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile?
The InChIKey is YYOMRCFVJDUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F4N6/c1-47(2)38-18-30(56(31-11-8-27(24-52)40(48)19-31)32-15-17-44(55-3)43(51)22-32)14-16-37(38)46-36-7-5-4-6-35(36)45(23-39(46)47)57(33-12-9-28(25-53)41(49)20-33)34-13-10-29(26-54)42(50)21-34/h4-23H,1-2H3.
What are the key properties of 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile?
4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile has a molecular weight of 750.76 g/mol, XLogP of 12.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[5-(4-cyano-N-(4-cyano-3-fluorophenyl)-3-fluoroanilino)-7,7-dimethylbenzo[g]fluoren-9-yl]-3-fluoro-4-isocyanoanilino)-2-fluorobenzonitrile is sourced from PubChem (CID 162712017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).