4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile

C64H52N4 — CID 70987184

IUPAC4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile
SMILESCCC1(CC)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4cccc5c(N(c6ccc(C#N)cc6)c6ccc7c(c6)C(CC)(CC)c6ccccc6-7)cccc45)cc3)cc21
InChIInChI=1S/C64H52N4/c1-5-63(6-2)58-20-11-9-15-53(58)55-37-35-49(39-60(55)63)67(46-29-23-43(41-65)24-30-46)47-33-27-45(28-34-47)51-17-13-19-57-52(51)18-14-22-62(57)68(48-31-25-44(42-66)26-32-48)50-36-38-56-54-16-10-12-21-59(54)64(7-3,8-4)61(56)40-50/h9-40H,5-8H2,1-4H3
InChIKeyKRSLFWGKWQJVBR-UHFFFAOYSA-N
MW877.15 g/mol
LogP17.36
Rot. Bonds11

About 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile

4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile (PubChem CID 70987184) has the molecular formula C64H52N4 and a molecular weight of 877.15 g/mol. Its IUPAC name is 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile
PubChem CID70987184
Molecular FormulaC64H52N4
Molecular Weight877.15 g/mol
Exact Mass876.42
IUPAC Name4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile
SMILESCCC1(CC)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4cccc5c(N(c6ccc(C#N)cc6)c6ccc7c(c6)C(CC)(CC)c6ccccc6-7)cccc45)cc3)cc21
InChIInChI=1S/C64H52N4/c1-5-63(6-2)58-20-11-9-15-53(58)55-37-35-49(39-60(55)63)67(46-29-23-43(41-65)24-30-46)47-33-27-45(28-34-47)51-17-13-19-57-52(51)18-14-22-62(57)68(48-31-25-44(42-66)26-32-48)50-36-38-56-54-16-10-12-21-59(54)64(7-3,8-4)61(56)40-50/h9-40H,5-8H2,1-4H3
InChIKeyKRSLFWGKWQJVBR-UHFFFAOYSA-N
XLogP17.36
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 517.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-diethyl-N-(4-naphtho[1,2-b][1]benzofuran-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 177080186
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
9,9-dimethyl-N-naphthalen-1-yl-N-[4-[5-(N-naphthalen-1-ylanilino)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 59221637
N-(9,9-diethylfluoren-2-yl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-4-amine
CID 177080188
4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
CID 134442098
N-(9,9-dimethylfluoren-2-yl)-11,11-diethyl-N-naphthalen-1-ylbenzo[b]fluoren-2-amine
CID 177079923
4-[(9,9-diphenylfluoren-2-yl)-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)phenyl]naphthalen-1-yl]amino]benzonitrile;N-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-fluoroanilino)naphthalen-1-yl]phenyl]-N-(4-fluorophenyl)-9,9-diphenylfluoren-2-amine;N-[4-[4-(N-(9,9-diphenylfluoren-2-yl)-4-methylanilino)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-9,9-diphenylfluoren-2-amine;N-[4-[4-[(9,9-diphenylfluoren-2-yl)-naphthalen-1-ylamino]naphthalen-1-yl]phenyl]-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine
CID 158388851
9,9-dimethyl-N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221599
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
9,9-diethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 147008099
N-[4-[4-(N-(9,9-diethylfluoren-2-yl)-3-phenylanilino)naphthalen-1-yl]phenyl]-9,9-diethyl-N-(3-phenylphenyl)fluoren-2-amine;4-N-(9,9-dimethylfluoren-2-yl)-4-N-[4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(N-phenylanilino)anilino]naphthalen-1-yl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenoxyanilino)naphthalen-1-yl]phenyl]-9,9-dimethyl-N-(4-phenoxyphenyl)fluoren-2-amine;N-[4-[4-(N-(9,9-diphenylfluoren-2-yl)anilino)naphthalen-1-yl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 159899706
9,9-dimethyl-N-naphthalen-1-yl-N-[5-[4-(N-naphthalen-2-ylanilino)phenyl]naphthalen-1-yl]fluoren-2-amine
CID 59221626

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile?
The IUPAC name of 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) is 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile.
What is the SMILES notation for 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile?
The canonical SMILES for 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile is CCC1(CC)c2ccccc2-c2ccc(N(c3ccc(C#N)cc3)c3ccc(-c4cccc5c(N(c6ccc(C#N)cc6)c6ccc7c(c6)C(CC)(CC)c6ccccc6-7)cccc45)cc3)cc21.
What is the InChIKey of 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile?
The InChIKey is KRSLFWGKWQJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52N4/c1-5-63(6-2)58-20-11-9-15-53(58)55-37-35-49(39-60(55)63)67(46-29-23-43(41-65)24-30-46)47-33-27-45(28-34-47)51-17-13-19-57-52(51)18-14-22-62(57)68(48-31-25-44(42-66)26-32-48)50-36-38-56-54-16-10-12-21-59(54)64(7-3,8-4)61(56)40-50/h9-40H,5-8H2,1-4H3.
What are the key properties of 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile?
4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile has a molecular weight of 877.15 g/mol, XLogP of 17.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-cyano-N-(9,9-diethylfluoren-2-yl)anilino)naphthalen-1-yl]-N-(9,9-diethylfluoren-2-yl)anilino]benzonitrile is sourced from PubChem (CID 70987184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).