4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile

C82H46N12 — CID 89132808

IUPAC4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4c(-c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4)c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc34)cc2)cc1
InChIInChI=1S/C82H46N12/c83-47-55-1-21-65(22-2-55)91(66-23-3-56(48-84)4-24-66)73-37-17-63(18-38-73)81-77-43-41-76(94(71-33-13-61(53-89)14-34-71)72-35-15-62(54-90)16-36-72)46-80(77)82(64-19-39-74(40-20-64)92(67-25-5-57(49-85)6-26-67)68-27-7-58(50-86)8-28-68)78-44-42-75(45-79(78)81)93(69-29-9-59(51-87)10-30-69)70-31-11-60(52-88)12-32-70/h1-46H
InChIKeyWNAWIDIQTQNIHJ-UHFFFAOYSA-N
MW1199.35 g/mol
LogP20.18
Rot. Bonds14

About 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile

4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile (PubChem CID 89132808) has the molecular formula C82H46N12 and a molecular weight of 1199.35 g/mol. Its IUPAC name is 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile
PubChem CID89132808
Molecular FormulaC82H46N12
Molecular Weight1199.35 g/mol
Exact Mass1198.40
IUPAC Name4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4c(-c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4)c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc34)cc2)cc1
InChIInChI=1S/C82H46N12/c83-47-55-1-21-65(22-2-55)91(66-23-3-56(48-84)4-24-66)73-37-17-63(18-38-73)81-77-43-41-76(94(71-33-13-61(53-89)14-34-71)72-35-15-62(54-90)16-36-72)46-80(77)82(64-19-39-74(40-20-64)92(67-25-5-57(49-85)6-26-67)68-27-7-58(50-86)8-28-68)78-44-42-75(45-79(78)81)93(69-29-9-59(51-87)10-30-69)70-31-11-60(52-88)12-32-70/h1-46H
InChIKeyWNAWIDIQTQNIHJ-UHFFFAOYSA-N
XLogP20.18
TPSA203.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.35
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile with MolForge

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Related Compounds

4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
CID 90336290
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
CID 88569831
4-(4-cyano-N-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anilino)benzonitrile
CID 90336292
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
CID 166033321
4-[N-dibenzofuran-3-yl-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]anilino]benzonitrile
CID 71126867

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile (CID 89132808) is 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc(-c3c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4c(-c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc4)c4ccc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)cc34)cc2)cc1.
What is the InChIKey of 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile?
The InChIKey is WNAWIDIQTQNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H46N12/c83-47-55-1-21-65(22-2-55)91(66-23-3-56(48-84)4-24-66)73-37-17-63(18-38-73)81-77-43-41-76(94(71-33-13-61(53-89)14-34-71)72-35-15-62(54-90)16-36-72)46-80(77)82(64-19-39-74(40-20-64)92(67-25-5-57(49-85)6-26-67)68-27-7-58(50-86)8-28-68)78-44-42-75(45-79(78)81)93(69-29-9-59(51-87)10-30-69)70-31-11-60(52-88)12-32-70/h1-46H.
What are the key properties of 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile?
4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile has a molecular weight of 1199.35 g/mol, XLogP of 20.18, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[4-[2,6-bis(4-cyano-N-(4-cyanophenyl)anilino)-10-[4-(4-cyano-N-(4-cyanophenyl)anilino)phenyl]anthracen-9-yl]phenyl]-4-cyanoanilino)benzonitrile is sourced from PubChem (CID 89132808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).