acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide

C144H145Br2CuN20O11Pd — CID 158035683

IUPACacetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide
SMILESBrc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.CC(=O)O.CC(=O)O.CC(=O)n1c2c(c3cc(Br)ccc31)CCCC2n1cccc1.Cc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.O=C=O.O=C=O.O=CNc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[C-]#N.[C-]#[N+]c1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[Cu+].[Pd].c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccn(C2CCCc3c2[nH]c2ccc(N4CCOCC4)cc32)c1
InChIInChI=1S/C20H23N3O.C18H17BrN2O.C17H17N3O.C17H15N3.C17H18N2.C16H15BrN2.2C16H16N2.2C2H4O2.CN.2CO2.Cu.Pd/c1-2-9-23(8-1)19-5-3-4-16-17-14-15(22-10-12-24-13-11-22)6-7-18(17)21-20(16)19;1-12(22)21-16-8-7-13(19)11-15(16)14-5-4-6-17(18(14)21)20-9-2-3-10-20;21-11-18-12-6-7-15-14(10-12)13-4-3-5-16(17(13)19-15)20-8-1-2-9-20;1-18-12-7-8-15-14(11-12)13-5-4-6-16(17(13)19-15)20-9-2-3-10-20;1-12-7-8-15-14(11-12)13-5-4-6-16(17(13)18-15)19-9-2-3-10-19;17-11-6-7-14-13(10-11)12-4-3-5-15(16(12)18-14)19-8-1-2-9-19;2*1-2-8-14-12(6-1)13-7-5-9-15(16(13)17-14)18-10-3-4-11-18;2*1-2(3)4;1-2;2*2-1-3;;/h1-2,6-9,14,19,21H,3-5,10-13H2;2-3,7-11,17H,4-6H2,1H3;1-2,6-11,16,19H,3-5H2,(H,18,21);2-3,7-11,16,19H,4-6H2;2-3,7-11,16,18H,4-6H2,1H3;1-2,6-10,15,18H,3-5H2;2*1-4,6,8,10-11,15,17H,5,7,9H2;2*1H3,(H,3,4);;;;;/q;;;;;;;;;;-1;;;+1;
InChIKeyWKBFGLQXCDSIIR-UHFFFAOYSA-N
MW2661.65 g/mol
LogP32.19
Rot. Bonds11

About acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide

acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide (PubChem CID 158035683) has the molecular formula C144H145Br2CuN20O11Pd and a molecular weight of 2661.65 g/mol. Its IUPAC name is acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide.

Molecular Properties

Compound Nameacetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide
PubChem CID158035683
Molecular FormulaC144H145Br2CuN20O11Pd
Molecular Weight2661.65 g/mol
Exact Mass2656.81
IUPAC Nameacetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide
SMILESBrc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.CC(=O)O.CC(=O)O.CC(=O)n1c2c(c3cc(Br)ccc31)CCCC2n1cccc1.Cc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.O=C=O.O=C=O.O=CNc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[C-]#N.[C-]#[N+]c1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[Cu+].[Pd].c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccn(C2CCCc3c2[nH]c2ccc(N4CCOCC4)cc32)c1
InChIInChI=1S/C20H23N3O.C18H17BrN2O.C17H17N3O.C17H15N3.C17H18N2.C16H15BrN2.2C16H16N2.2C2H4O2.CN.2CO2.Cu.Pd/c1-2-9-23(8-1)19-5-3-4-16-17-14-15(22-10-12-24-13-11-22)6-7-18(17)21-20(16)19;1-12(22)21-16-8-7-13(19)11-15(16)14-5-4-6-17(18(14)21)20-9-2-3-10-20;21-11-18-12-6-7-15-14(10-12)13-4-3-5-16(17(13)19-15)20-8-1-2-9-20;1-18-12-7-8-15-14(11-12)13-5-4-6-16(17(13)19-15)20-9-2-3-10-20;1-12-7-8-15-14(11-12)13-5-4-6-16(17(13)18-15)19-9-2-3-10-19;17-11-6-7-14-13(10-11)12-4-3-5-15(16(12)18-14)19-8-1-2-9-19;2*1-2-8-14-12(6-1)13-7-5-9-15(16(13)17-14)18-10-3-4-11-18;2*1-2(3)4;1-2;2*2-1-3;;/h1-2,6-9,14,19,21H,3-5,10-13H2;2-3,7-11,17H,4-6H2,1H3;1-2,6-11,16,19H,3-5H2,(H,18,21);2-3,7-11,16,19H,4-6H2;2-3,7-11,16,18H,4-6H2,1H3;1-2,6-10,15,18H,3-5H2;2*1-4,6,8,10-11,15,17H,5,7,9H2;2*1H3,(H,3,4);;;;;/q;;;;;;;;;;-1;;;+1;
InChIKeyWKBFGLQXCDSIIR-UHFFFAOYSA-N
XLogP32.19
TPSA384.57 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002661.65
LogP ≤ 532.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide?
The IUPAC name of acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide (CID 158035683) is acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide.
What is the SMILES notation for acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide?
The canonical SMILES for acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide is Brc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.CC(=O)O.CC(=O)O.CC(=O)n1c2c(c3cc(Br)ccc31)CCCC2n1cccc1.Cc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.O=C=O.O=C=O.O=CNc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[C-]#N.[C-]#[N+]c1ccc2[nH]c3c(c2c1)CCCC3n1cccc1.[Cu+].[Pd].c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccc2c3c([nH]c2c1)C(n1cccc1)CCC3.c1ccn(C2CCCc3c2[nH]c2ccc(N4CCOCC4)cc32)c1.
What is the InChIKey of acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide?
The InChIKey is WKBFGLQXCDSIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.C18H17BrN2O.C17H17N3O.C17H15N3.C17H18N2.C16H15BrN2.2C16H16N2.2C2H4O2.CN.2CO2.Cu.Pd/c1-2-9-23(8-1)19-5-3-4-16-17-14-15(22-10-12-24-13-11-22)6-7-18(17)21-20(16)19;1-12(22)21-16-8-7-13(19)11-15(16)14-5-4-6-17(18(14)21)20-9-2-3-10-20;21-11-18-12-6-7-15-14(10-12)13-4-3-5-16(17(13)19-15)20-8-1-2-9-20;1-18-12-7-8-15-14(11-12)13-5-4-6-16(17(13)19-15)20-9-2-3-10-20;1-12-7-8-15-14(11-12)13-5-4-6-16(17(13)18-15)19-9-2-3-10-19;17-11-6-7-14-13(10-11)12-4-3-5-15(16(12)18-14)19-8-1-2-9-19;2*1-2-8-14-12(6-1)13-7-5-9-15(16(13)17-14)18-10-3-4-11-18;2*1-2(3)4;1-2;2*2-1-3;;/h1-2,6-9,14,19,21H,3-5,10-13H2;2-3,7-11,17H,4-6H2,1H3;1-2,6-11,16,19H,3-5H2,(H,18,21);2-3,7-11,16,19H,4-6H2;2-3,7-11,16,18H,4-6H2,1H3;1-2,6-10,15,18H,3-5H2;2*1-4,6,8,10-11,15,17H,5,7,9H2;2*1H3,(H,3,4);;;;;/q;;;;;;;;;;-1;;;+1;.
What are the key properties of acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide?
acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide has a molecular weight of 2661.65 g/mol, XLogP of 32.19, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-bromo-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;1-(6-bromo-1-pyrrol-1-yl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone;bis(carbon dioxide);copper(1+);6-isocyano-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;6-methyl-1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole;palladium;bis(1-pyrrol-1-yl-2,3,4,9-tetrahydro-1H-carbazole);N-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)formamide;4-(8-pyrrol-1-yl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)morpholine;cyanide is sourced from PubChem (CID 158035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).