(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile

C63H48N2O2 — CID 139447527

IUPAC(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccc(/C=C4/C(=O)c5ccc(C#N)cc5C4=O)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C63H48N2O2/c1-62(2,3)42-22-26-44(27-23-42)65(45-28-24-43(25-29-45)63(4,5)6)54-33-32-50-57-48(54)18-13-19-49(57)58-56(41-16-11-8-12-17-41)51-34-38(20-30-46(51)55(59(50)58)40-14-9-7-10-15-40)35-53-60(66)47-31-21-39(37-64)36-52(47)61(53)67/h7-36H,1-6H3/b53-35-
InChIKeyUFHHNXLLIWUHCL-GGTPDCIFSA-N
MW865.09 g/mol
LogP16.37
Rot. Bonds6

About (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile

(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile (PubChem CID 139447527) has the molecular formula C63H48N2O2 and a molecular weight of 865.09 g/mol. Its IUPAC name is (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile
PubChem CID139447527
Molecular FormulaC63H48N2O2
Molecular Weight865.09 g/mol
Exact Mass864.37
IUPAC Name(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccc(/C=C4/C(=O)c5ccc(C#N)cc5C4=O)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C63H48N2O2/c1-62(2,3)42-22-26-44(27-23-42)65(45-28-24-43(25-29-45)63(4,5)6)54-33-32-50-57-48(54)18-13-19-49(57)58-56(41-16-11-8-12-17-41)51-34-38(20-30-46(51)55(59(50)58)40-14-9-7-10-15-40)35-53-60(66)47-31-21-39(37-64)36-52(47)61(53)67/h7-36H,1-6H3/b53-35-
InChIKeyUFHHNXLLIWUHCL-GGTPDCIFSA-N
XLogP16.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile with MolForge

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Related Compounds

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
5,6-difluoro-2-[[3-(N-phenylanilino)fluoranthen-8-yl]methylidene]indene-1,3-dione
CID 166733033
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
4-[(E)-2-[6-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-9,10-diphenylphenanthren-3-yl]ethenyl]-N,N-bis(4-tert-butylphenyl)aniline
CID 88888080
2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine
CID 90194191
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
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
2-[[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;1,3-diethyl-5-[[6-(N-naphthalen-2-ylanilino)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;5-[[6-(dinaphthalen-2-ylamino)naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;2-[[6-(N-naphthalen-2-ylanilino)naphthalen-2-yl]methylidene]-4,9-diphenylcyclopenta[b]naphthalene-1,3-dione;2-[[6-(N-naphthalen-2-yl-2-phenylanilino)naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160729993
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
N-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-N-phenylpyrimidin-5-amine
CID 118312558

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile?
The IUPAC name of (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile (CID 139447527) is (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile.
What is the SMILES notation for (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile?
The canonical SMILES for (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccc(/C=C4/C(=O)c5ccc(C#N)cc5C4=O)cc3c2-c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile?
The InChIKey is UFHHNXLLIWUHCL-GGTPDCIFSA-N. The full InChI is InChI=1S/C63H48N2O2/c1-62(2,3)42-22-26-44(27-23-42)65(45-28-24-43(25-29-45)63(4,5)6)54-33-32-50-57-48(54)18-13-19-49(57)58-56(41-16-11-8-12-17-41)51-34-38(20-30-46(51)55(59(50)58)40-14-9-7-10-15-40)35-53-60(66)47-31-21-39(37-64)36-52(47)61(53)67/h7-36H,1-6H3/b53-35-.
What are the key properties of (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile?
(2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile has a molecular weight of 865.09 g/mol, XLogP of 16.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,12-diphenylbenzo[k]fluoranthen-9-yl]methylidene]-1,3-dioxoindene-5-carbonitrile is sourced from PubChem (CID 139447527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).