(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile

C64H72N6O2 — CID 101470895

IUPAC(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3ccc4cc(C(C)(C)C)ccc4n3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4ccc5cc(C(C)(C)C)ccc5n4)c23)cc1
InChIInChI=1S/C64H72N6O2/c1-9-11-13-15-17-19-37-71-49-29-21-43(22-30-49)59-57-58(62(69-59)52(42-66)56-34-26-46-40-48(64(6,7)8)28-36-54(46)68-56)60(44-23-31-50(32-24-44)72-38-20-18-16-14-12-10-2)70-61(57)51(41-65)55-33-25-45-39-47(63(3,4)5)27-35-53(45)67-55/h21-36,39-40,69-70H,9-20,37-38H2,1-8H3/b61-51-,62-52-
InChIKeyZKCJCTJKELRSFD-YYUZMPHLSA-N
MW957.32 g/mol
LogP15.45
Rot. Bonds20

About (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile

(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (PubChem CID 101470895) has the molecular formula C64H72N6O2 and a molecular weight of 957.32 g/mol. Its IUPAC name is (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
PubChem CID101470895
Molecular FormulaC64H72N6O2
Molecular Weight957.32 g/mol
Exact Mass956.57
IUPAC Name(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3ccc4cc(C(C)(C)C)ccc4n3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4ccc5cc(C(C)(C)C)ccc5n4)c23)cc1
InChIInChI=1S/C64H72N6O2/c1-9-11-13-15-17-19-37-71-49-29-21-43(22-30-49)59-57-58(62(69-59)52(42-66)56-34-26-46-40-48(64(6,7)8)28-36-54(46)68-56)60(44-23-31-50(32-24-44)72-38-20-18-16-14-12-10-2)70-61(57)51(41-65)55-33-25-45-39-47(63(3,4)5)27-35-53(45)67-55/h21-36,39-40,69-70H,9-20,37-38H2,1-8H3/b61-51-,62-52-
InChIKeyZKCJCTJKELRSFD-YYUZMPHLSA-N
XLogP15.45
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.32
LogP ≤ 515.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile with MolForge

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Related Compounds

(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
CID 136669220
(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
CID 144953890
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
CID 102408073
2-(4-decoxyphenyl)-6-octylquinoline
CID 67893738
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,6-ditert-butyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-octoxyphenyl)anthracene-9,10-diamine
CID 59372339
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (CID 101470895) is (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is CCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3ccc4cc(C(C)(C)C)ccc4n3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4ccc5cc(C(C)(C)C)ccc5n4)c23)cc1.
What is the InChIKey of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The InChIKey is ZKCJCTJKELRSFD-YYUZMPHLSA-N. The full InChI is InChI=1S/C64H72N6O2/c1-9-11-13-15-17-19-37-71-49-29-21-43(22-30-49)59-57-58(62(69-59)52(42-66)56-34-26-46-40-48(64(6,7)8)28-36-54(46)68-56)60(44-23-31-50(32-24-44)72-38-20-18-16-14-12-10-2)70-61(57)51(41-65)55-33-25-45-39-47(63(3,4)5)27-35-53(45)67-55/h21-36,39-40,69-70H,9-20,37-38H2,1-8H3/b61-51-,62-52-.
What are the key properties of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile has a molecular weight of 957.32 g/mol, XLogP of 15.45, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is sourced from PubChem (CID 101470895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).