4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile

C65H43N3 — CID 166714176

IUPAC4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
SMILESC/N=C/c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C65H43N3/c1-67-42-44-29-33-46(34-30-44)51-37-50(45-31-27-43(41-66)28-32-45)39-54(40-51)68(52-20-9-4-10-21-52)53-22-13-19-49(38-53)55-35-36-60-63-56(55)25-14-26-59(63)64-61(47-15-5-2-6-16-47)57-23-11-12-24-58(57)62(65(60)64)48-17-7-3-8-18-48/h2-40,42H,1H3/b67-42+
InChIKeyFYWGXLBFHFNXOD-UVJFVMBGSA-N
MW866.08 g/mol
LogP17.37
Rot. Bonds9

About 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile

4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile (PubChem CID 166714176) has the molecular formula C65H43N3 and a molecular weight of 866.08 g/mol. Its IUPAC name is 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
PubChem CID166714176
Molecular FormulaC65H43N3
Molecular Weight866.08 g/mol
Exact Mass865.35
IUPAC Name4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
SMILESC/N=C/c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C65H43N3/c1-67-42-44-29-33-46(34-30-44)51-37-50(45-31-27-43(41-66)28-32-45)39-54(40-51)68(52-20-9-4-10-21-52)53-22-13-19-49(38-53)55-35-36-60-63-56(55)25-14-26-59(63)64-61(47-15-5-2-6-16-47)57-23-11-12-24-58(57)62(65(60)64)48-17-7-3-8-18-48/h2-40,42H,1H3/b67-42+
InChIKeyFYWGXLBFHFNXOD-UVJFVMBGSA-N
XLogP17.37
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
CID 166714209
3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile
CID 166713937
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
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
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
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
N-[4-(9,10-diphenylphenanthren-4-yl)phenyl]-3,5-diphenyl-N-(3-phenylphenyl)aniline
CID 169061750
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile (CID 166714176) is 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile is C/N=C/c1ccc(-c2cc(-c3ccc(C#N)cc3)cc(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)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile?
The InChIKey is FYWGXLBFHFNXOD-UVJFVMBGSA-N. The full InChI is InChI=1S/C65H43N3/c1-67-42-44-29-33-46(34-30-44)51-37-50(45-31-27-43(41-66)28-32-45)39-54(40-51)68(52-20-9-4-10-21-52)53-22-13-19-49(38-53)55-35-36-60-63-56(55)25-14-26-59(63)64-61(47-15-5-2-6-16-47)57-23-11-12-24-58(57)62(65(60)64)48-17-7-3-8-18-48/h2-40,42H,1H3/b67-42+.
What are the key properties of 4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile?
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile has a molecular weight of 866.08 g/mol, XLogP of 17.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 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)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 166714176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).