3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile

C232H318N12O10 — CID 159372398

IUPAC3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
SMILESCCCCCCCCCCC(CCCCCCCC)CCc1c2c(=O)n3cccc3c(CCC(CCCCCCCC)CCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCCCc1c2c(=O)n3c(/C=C/c4cccc(C)c4)ccc3c(CCCCCCCCCCC)c2c(=O)n2c(/C=C/c3cccc(C)c3)ccc12.CCCCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCC)c2c(=O)n2cccc12.[C-]#[N+]c1ccc(/C=C/c2ccc3c(CCCCCCCCCCC)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(CCCCCCCCCCC)c4c(=O)n23)cc1
InChIInChI=1S/C56H92N2O2.C54H62N4O2.C54H68N2O2.C36H52N2O2.C32H44N2O2/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)41-43-49-51-39-33-45-57(51)56(60)54-50(52-40-34-46-58(52)55(59)53(49)54)44-42-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-47-49-38-36-45(34-30-41-24-26-43(40-55)27-25-41)57(49)53(59)51-48(23-21-19-17-15-13-11-9-7-5-2)50-39-37-46(58(50)54(60)52(47)51)35-31-42-28-32-44(56-3)33-29-42;1-5-7-9-11-13-15-17-19-21-29-47-49-37-35-45(33-31-43-27-23-25-41(3)39-43)55(49)54(58)52-48(30-22-20-18-16-14-12-10-8-6-2)50-38-36-46(56(50)53(57)51(47)52)34-32-44-28-24-26-42(4)40-44;1-3-5-7-9-11-13-15-17-19-23-29-31-25-21-27-37(31)36(40)34-30(24-20-18-16-14-12-10-8-6-4-2)32-26-22-28-38(32)35(39)33(29)34;1-3-5-7-9-11-13-15-19-25-27-21-17-23-33(27)32(36)30-26(20-16-14-12-10-8-6-4-2)28-22-18-24-34(28)31(35)29(25)30/h33-34,39-40,45-48H,5-32,35-38,41-44H2,1-4H3;24-39H,4-23H2,1-2H3;23-28,31-40H,5-22,29-30H2,1-4H3;21-22,25-28H,3-20,23-24H2,1-2H3;17-18,21-24H,3-16,19-20H2,1-2H3/b;34-30+,35-31+;33-31+,34-32+;;
InChIKeyLJXDUCRJGYPAOW-QBKJOJHUSA-N
MW3435.17 g/mol
LogP63.92
Rot. Bonds122

About 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile

3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile (PubChem CID 159372398) has the molecular formula C232H318N12O10 and a molecular weight of 3435.17 g/mol. Its IUPAC name is 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
PubChem CID159372398
Molecular FormulaC232H318N12O10
Molecular Weight3435.17 g/mol
Exact Mass3432.47
IUPAC Name3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
SMILESCCCCCCCCCCC(CCCCCCCC)CCc1c2c(=O)n3cccc3c(CCC(CCCCCCCC)CCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCCCc1c2c(=O)n3c(/C=C/c4cccc(C)c4)ccc3c(CCCCCCCCCCC)c2c(=O)n2c(/C=C/c3cccc(C)c3)ccc12.CCCCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCC)c2c(=O)n2cccc12.[C-]#[N+]c1ccc(/C=C/c2ccc3c(CCCCCCCCCCC)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(CCCCCCCCCCC)c4c(=O)n23)cc1
InChIInChI=1S/C56H92N2O2.C54H62N4O2.C54H68N2O2.C36H52N2O2.C32H44N2O2/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)41-43-49-51-39-33-45-57(51)56(60)54-50(52-40-34-46-58(52)55(59)53(49)54)44-42-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-47-49-38-36-45(34-30-41-24-26-43(40-55)27-25-41)57(49)53(59)51-48(23-21-19-17-15-13-11-9-7-5-2)50-39-37-46(58(50)54(60)52(47)51)35-31-42-28-32-44(56-3)33-29-42;1-5-7-9-11-13-15-17-19-21-29-47-49-37-35-45(33-31-43-27-23-25-41(3)39-43)55(49)54(58)52-48(30-22-20-18-16-14-12-10-8-6-2)50-38-36-46(56(50)53(57)51(47)52)34-32-44-28-24-26-42(4)40-44;1-3-5-7-9-11-13-15-17-19-23-29-31-25-21-27-37(31)36(40)34-30(24-20-18-16-14-12-10-8-6-4-2)32-26-22-28-38(32)35(39)33(29)34;1-3-5-7-9-11-13-15-19-25-27-21-17-23-33(27)32(36)30-26(20-16-14-12-10-8-6-4-2)28-22-18-24-34(28)31(35)29(25)30/h33-34,39-40,45-48H,5-32,35-38,41-44H2,1-4H3;24-39H,4-23H2,1-2H3;23-28,31-40H,5-22,29-30H2,1-4H3;21-22,25-28H,3-20,23-24H2,1-2H3;17-18,21-24H,3-16,19-20H2,1-2H3/b;34-30+,35-31+;33-31+,34-32+;;
InChIKeyLJXDUCRJGYPAOW-QBKJOJHUSA-N
XLogP63.92
TPSA242.95 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds122
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003435.17
LogP ≤ 563.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile with MolForge

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Related Compounds

3,9-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione
CID 177412804
9-[(3E)-3-[5-(2-methylprop-1-enyl)-1-(2-octyldodecyl)-2-oxo-4-[(Z)-prop-1-enyl]pyrrol-3-ylidene]-1-(2-octyldodecyl)-2-oxoindol-6-yl]-6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione
CID 138457567
3,9-dibromo-6,12-bis(6-decylhexadecyl)indolizino[7,6-f]indolizine-5,11-dione;3,9-dibromo-6,12-bis(5-dodecylheptadecyl)indolizino[7,6-f]indolizine-5,11-dione;3,9-dibromo-6,12-diheptylindolizino[7,6-f]indolizine-5,11-dione;3,9-dibromo-6,12-di(pentadecan-7-yl)indolizino[7,6-f]indolizine-5,11-dione
CID 160566760
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[(E)-2-[6,12-dichloro-9-[(E)-2-(4-cyanophenyl)ethenyl]-5,11-dioxoindolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile
CID 138457543
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
4-[[4-[(E)-2-(3-methylphenyl)ethenyl]-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 82150701
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 162009862
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
4-[(E)-2-[5-[(E)-2-[14,23-bis[(E)-2-[5-[(E)-2-(4-cyanophenyl)ethenyl]thiophen-2-yl]ethenyl]-9,18,27-tridodecyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]ethenyl]thiophen-2-yl]ethenyl]benzonitrile
CID 51051338
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The IUPAC name of 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile (CID 159372398) is 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The canonical SMILES for 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile is CCCCCCCCCCC(CCCCCCCC)CCc1c2c(=O)n3cccc3c(CCC(CCCCCCCC)CCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCCCc1c2c(=O)n3c(/C=C/c4cccc(C)c4)ccc3c(CCCCCCCCCCC)c2c(=O)n2c(/C=C/c3cccc(C)c3)ccc12.CCCCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCCCC)c2c(=O)n2cccc12.CCCCCCCCCc1c2c(=O)n3cccc3c(CCCCCCCCC)c2c(=O)n2cccc12.[C-]#[N+]c1ccc(/C=C/c2ccc3c(CCCCCCCCCCC)c4c(=O)n5c(/C=C/c6ccc(C#N)cc6)ccc5c(CCCCCCCCCCC)c4c(=O)n23)cc1.
What is the InChIKey of 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
The InChIKey is LJXDUCRJGYPAOW-QBKJOJHUSA-N. The full InChI is InChI=1S/C56H92N2O2.C54H62N4O2.C54H68N2O2.C36H52N2O2.C32H44N2O2/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)41-43-49-51-39-33-45-57(51)56(60)54-50(52-40-34-46-58(52)55(59)53(49)54)44-42-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;1-4-6-8-10-12-14-16-18-20-22-47-49-38-36-45(34-30-41-24-26-43(40-55)27-25-41)57(49)53(59)51-48(23-21-19-17-15-13-11-9-7-5-2)50-39-37-46(58(50)54(60)52(47)51)35-31-42-28-32-44(56-3)33-29-42;1-5-7-9-11-13-15-17-19-21-29-47-49-37-35-45(33-31-43-27-23-25-41(3)39-43)55(49)54(58)52-48(30-22-20-18-16-14-12-10-8-6-2)50-38-36-46(56(50)53(57)51(47)52)34-32-44-28-24-26-42(4)40-44;1-3-5-7-9-11-13-15-17-19-23-29-31-25-21-27-37(31)36(40)34-30(24-20-18-16-14-12-10-8-6-4-2)32-26-22-28-38(32)35(39)33(29)34;1-3-5-7-9-11-13-15-19-25-27-21-17-23-33(27)32(36)30-26(20-16-14-12-10-8-6-4-2)28-22-18-24-34(28)31(35)29(25)30/h33-34,39-40,45-48H,5-32,35-38,41-44H2,1-4H3;24-39H,4-23H2,1-2H3;23-28,31-40H,5-22,29-30H2,1-4H3;21-22,25-28H,3-20,23-24H2,1-2H3;17-18,21-24H,3-16,19-20H2,1-2H3/b;34-30+,35-31+;33-31+,34-32+;;.
What are the key properties of 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile?
3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile has a molecular weight of 3435.17 g/mol, XLogP of 63.92, 122 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[(E)-2-(3-methylphenyl)ethenyl]-6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-bis(3-octyltridecyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(nonyl)indolizino[7,6-f]indolizine-5,11-dione;6,12-di(undecyl)indolizino[7,6-f]indolizine-5,11-dione;4-[(E)-2-[9-[(E)-2-(4-isocyanophenyl)ethenyl]-5,11-dioxo-6,12-di(undecyl)indolizino[7,6-f]indolizin-3-yl]ethenyl]benzonitrile is sourced from PubChem (CID 159372398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).