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

C65H43N3 — CID 166713937

IUPAC3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile
SMILES[H]/N=C(\C)c1cccc(-c2cc(-c3cccc(C#N)c3)cc(N(c3ccccc3)c3ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C65H43N3/c1-42(67)47-21-14-23-49(37-47)51-38-50(48-22-13-16-43(36-48)41-66)39-54(40-51)68(52-24-9-4-10-25-52)53-32-30-44(31-33-53)55-34-35-60-63-56(55)28-15-29-59(63)64-61(45-17-5-2-6-18-45)57-26-11-12-27-58(57)62(65(60)64)46-19-7-3-8-20-46/h2-40,67H,1H3/b67-42+
InChIKeyCBULUXYKUWSPHM-UVJFVMBGSA-N
MW866.08 g/mol
LogP17.70
Rot. Bonds9

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

3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile (PubChem CID 166713937) has the molecular formula C65H43N3 and a molecular weight of 866.08 g/mol. Its IUPAC name is 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile
PubChem CID166713937
Molecular FormulaC65H43N3
Molecular Weight866.08 g/mol
Exact Mass865.35
IUPAC Name3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile
SMILES[H]/N=C(\C)c1cccc(-c2cc(-c3cccc(C#N)c3)cc(N(c3ccccc3)c3ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)cc3)c2)c1
InChIInChI=1S/C65H43N3/c1-42(67)47-21-14-23-49(37-47)51-38-50(48-22-13-16-43(36-48)41-66)39-54(40-51)68(52-24-9-4-10-25-52)53-32-30-44(31-33-53)55-34-35-60-63-56(55)28-15-29-59(63)64-61(45-17-5-2-6-18-45)57-26-11-12-27-58(57)62(65(60)64)46-19-7-3-8-20-46/h2-40,67H,1H3/b67-42+
InChIKeyCBULUXYKUWSPHM-UVJFVMBGSA-N
XLogP17.70
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.08
LogP ≤ 517.70
H-Bond Donors ≤ 51
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-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
CID 166714176
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157
3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
CID 166714209
N-[4-(9,10-diphenylphenanthren-4-yl)phenyl]-3,5-diphenyl-N-(3-phenylphenyl)aniline
CID 169061750
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
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,4-diphenylphenyl)phenyl]-3,5-diphenylaniline
CID 169063744
3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 159586697
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
CID 88569831

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile (CID 166713937) is 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile is [H]/N=C(\C)c1cccc(-c2cc(-c3cccc(C#N)c3)cc(N(c3ccccc3)c3ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)cc3)c2)c1.
What is the InChIKey of 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile?
The InChIKey is CBULUXYKUWSPHM-UVJFVMBGSA-N. The full InChI is InChI=1S/C65H43N3/c1-42(67)47-21-14-23-49(37-47)51-38-50(48-22-13-16-43(36-48)41-66)39-54(40-51)68(52-24-9-4-10-25-52)53-32-30-44(31-33-53)55-34-35-60-63-56(55)28-15-29-59(63)64-61(45-17-5-2-6-18-45)57-26-11-12-27-58(57)62(65(60)64)46-19-7-3-8-20-46/h2-40,67H,1H3/b67-42+.
What are the key properties of 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile?
3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile has a molecular weight of 866.08 g/mol, XLogP of 17.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-(3-ethanimidoylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 166713937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).