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

C64H49N3 — CID 134507033

IUPAC4-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(C#N)cc4)c4cc5ccccc5cc4c3-c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H49N3/c1-63(2,3)47-24-30-50(31-25-47)67(51-32-26-48(27-33-51)64(4,5)6)49-28-22-42(23-29-49)52-34-35-55-60-53(52)12-9-13-54(60)61-58(43-18-14-40(38-65)15-19-43)56-36-45-10-7-8-11-46(45)37-57(56)59(62(55)61)44-20-16-41(39-66)17-21-44/h7-37H,1-6H3
InChIKeyXEISLNJRUBWOKE-UHFFFAOYSA-N
MW860.12 g/mol
LogP17.60
Rot. Bonds6

About 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

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 (PubChem CID 134507033) has the molecular formula C64H49N3 and a molecular weight of 860.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134507033
Molecular FormulaC64H49N3
Molecular Weight860.12 g/mol
Exact Mass859.39
IUPAC Name4-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(C#N)cc4)c4cc5ccccc5cc4c3-c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H49N3/c1-63(2,3)47-24-30-50(31-25-47)67(51-32-26-48(27-33-51)64(4,5)6)49-28-22-42(23-29-49)52-34-35-55-60-53(52)12-9-13-54(60)61-58(43-18-14-40(38-65)15-19-43)56-36-45-10-7-8-11-46(45)37-57(56)59(62(55)61)44-20-16-41(39-66)17-21-44/h7-37H,1-6H3
InChIKeyXEISLNJRUBWOKE-UHFFFAOYSA-N
XLogP17.60
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.12
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
4-[3-(7,12-dinaphthalen-2-ylbenzo[k]fluoranthen-3-yl)phenyl]benzonitrile
CID 70847201
(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
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
CID 166714176
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-[4-(7,10-diphenylfluoranthen-3-yl)phenyl]benzonitrile
CID 70847246
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile
CID 118858271
4-[4-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 156575664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c5c(cccc35)-c3c-4c(-c4ccc(C#N)cc4)c4cc5ccccc5cc4c3-c3ccc(C#N)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is XEISLNJRUBWOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49N3/c1-63(2,3)47-24-30-50(31-25-47)67(51-32-26-48(27-33-51)64(4,5)6)49-28-22-42(23-29-49)52-34-35-55-60-53(52)12-9-13-54(60)61-58(43-18-14-40(38-65)15-19-43)56-36-45-10-7-8-11-46(45)37-57(56)59(62(55)61)44-20-16-41(39-66)17-21-44/h7-37H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 860.12 g/mol, XLogP of 17.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134507033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).