4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile

C57H36N2 — CID 118410686

IUPAC4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C57H36N2/c58-37-38-29-31-39(32-30-38)42-19-12-23-45(35-42)59(44-21-8-3-9-22-44)46-24-13-20-43(36-46)47-33-34-52-55-48(47)27-14-28-51(55)56-53(40-15-4-1-5-16-40)49-25-10-11-26-50(49)54(57(52)56)41-17-6-2-7-18-41/h1-36H
InChIKeyAZXMVDQUNAEYLI-UHFFFAOYSA-N
MW748.93 g/mol
LogP15.65
Rot. Bonds7

About 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile

4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile (PubChem CID 118410686) has the molecular formula C57H36N2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
PubChem CID118410686
Molecular FormulaC57H36N2
Molecular Weight748.93 g/mol
Exact Mass748.29
IUPAC Name4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C57H36N2/c58-37-38-29-31-39(32-30-38)42-19-12-23-45(35-42)59(44-21-8-3-9-22-44)46-24-13-20-43(36-46)47-33-34-52-55-48(47)27-14-28-51(55)56-53(40-15-4-1-5-16-40)49-25-10-11-26-50(49)54(57(52)56)41-17-6-2-7-18-41/h1-36H
InChIKeyAZXMVDQUNAEYLI-UHFFFAOYSA-N
XLogP15.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
CID 166714176
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
CID 70847201
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile
CID 166713937
4-[21-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-14-(4-cyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzonitrile
CID 134507033
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
CID 166714209
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile?
The IUPAC name of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile (CID 118410686) is 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile?
The InChIKey is AZXMVDQUNAEYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2/c58-37-38-29-31-39(32-30-38)42-19-12-23-45(35-42)59(44-21-8-3-9-22-44)46-24-13-20-43(36-46)47-33-34-52-55-48(47)27-14-28-51(55)56-53(40-15-4-1-5-16-40)49-25-10-11-26-50(49)54(57(52)56)41-17-6-2-7-18-41/h1-36H.
What are the key properties of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile?
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile has a molecular weight of 748.93 g/mol, XLogP of 15.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile is sourced from PubChem (CID 118410686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).