4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile

C56H36N6 — CID 134442098

IUPAC4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
SMILESCC1(C2(C)c3ccccc3-c3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc32)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc21
InChIInChI=1S/C56H36N6/c1-55(51-9-5-3-7-47(51)49-29-27-45(31-53(49)55)61(41-19-11-37(33-57)12-20-41)42-21-13-38(34-58)14-22-42)56(2)52-10-6-4-8-48(52)50-30-28-46(32-54(50)56)62(43-23-15-39(35-59)16-24-43)44-25-17-40(36-60)18-26-44/h3-32H,1-2H3
InChIKeyGCMKMKDHHZCBCD-UHFFFAOYSA-N
MW792.95 g/mol
LogP13.39
Rot. Bonds7

About 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile

4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile (PubChem CID 134442098) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
PubChem CID134442098
Molecular FormulaC56H36N6
Molecular Weight792.95 g/mol
Exact Mass792.30
IUPAC Name4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
SMILESCC1(C2(C)c3ccccc3-c3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc32)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc21
InChIInChI=1S/C56H36N6/c1-55(51-9-5-3-7-47(51)49-29-27-45(31-53(49)55)61(41-19-11-37(33-57)12-20-41)42-21-13-38(34-58)14-22-42)56(2)52-10-6-4-8-48(52)50-30-28-46(32-54(50)56)62(43-23-15-39(35-59)16-24-43)44-25-17-40(36-60)18-26-44/h3-32H,1-2H3
InChIKeyGCMKMKDHHZCBCD-UHFFFAOYSA-N
XLogP13.39
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.95
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-methyl-9-[9-methyl-2-(N-naphthalen-2-ylanilino)fluoren-9-yl]-N-naphthalen-2-yl-N-phenylfluoren-2-amine
CID 134432391
4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
CID 139568322
4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile
CID 90307925
4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile
CID 70987184
4-[N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 122659674
4-[N-[6-(4-cyano-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]anilino)-9-phenylcarbazol-3-yl]-4-(9,9-dimethylfluoren-2-yl)anilino]benzonitrile
CID 59344006
4-[[7-[(E)-2-[7-[(E)-2-[7-(4-cyano-N-fluoranthen-3-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-fluoranthen-3-ylamino]benzonitrile
CID 89087768
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
9,9,10,10-tetramethyl-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 163436453

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile (CID 134442098) is 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile is CC1(C2(C)c3ccccc3-c3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc32)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C#N)cc3)cc21.
What is the InChIKey of 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile?
The InChIKey is GCMKMKDHHZCBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c1-55(51-9-5-3-7-47(51)49-29-27-45(31-53(49)55)61(41-19-11-37(33-57)12-20-41)42-21-13-38(34-58)14-22-42)56(2)52-10-6-4-8-48(52)50-30-28-46(32-54(50)56)62(43-23-15-39(35-59)16-24-43)44-25-17-40(36-60)18-26-44/h3-32H,1-2H3.
What are the key properties of 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile?
4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile has a molecular weight of 792.95 g/mol, XLogP of 13.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile is sourced from PubChem (CID 134442098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).