1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

C66H46N10O6 — CID 23397879

IUPAC1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCOc1ccc(NOCc2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc4c(c3)C(=C(C#N)C#N)c3ccc(/N=N/c5c(O)c(C(=O)Nc6ccc(OC)cc6C)cc6ccc7c8ccccc8[nH]c7c56)cc3-4)c2O)c(C)c1
InChIInChI=1S/C66H46N10O6/c1-34-25-42(80-3)17-23-53(34)71-66(79)52-28-37-14-20-49-46-10-6-8-12-56(46)70-61(49)59(37)63(65(52)78)75-72-40-16-22-47-50(29-40)44-21-15-41(30-51(44)57(47)39(31-67)32-68)73-74-62-58-36(13-19-48-45-9-5-7-11-55(45)69-60(48)58)27-38(64(62)77)33-82-76-54-24-18-43(81-4)26-35(54)2/h5-30,69-70,76-78H,33H2,1-4H3,(H,71,79)/b74-73+,75-72+
InChIKeyIJMRGMFLJGTJNU-TYTCHGHKSA-N
MW1075.16 g/mol
LogP16.76
Rot. Bonds12

About 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide

1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 23397879) has the molecular formula C66H46N10O6 and a molecular weight of 1075.16 g/mol. Its IUPAC name is 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
PubChem CID23397879
Molecular FormulaC66H46N10O6
Molecular Weight1075.16 g/mol
Exact Mass1074.36
IUPAC Name1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
SMILESCOc1ccc(NOCc2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc4c(c3)C(=C(C#N)C#N)c3ccc(/N=N/c5c(O)c(C(=O)Nc6ccc(OC)cc6C)cc6ccc7c8ccccc8[nH]c7c56)cc3-4)c2O)c(C)c1
InChIInChI=1S/C66H46N10O6/c1-34-25-42(80-3)17-23-53(34)71-66(79)52-28-37-14-20-49-46-10-6-8-12-56(46)70-61(49)59(37)63(65(52)78)75-72-40-16-22-47-50(29-40)44-21-15-41(30-51(44)57(47)39(31-67)32-68)73-74-62-58-36(13-19-48-45-9-5-7-11-55(45)69-60(48)58)27-38(64(62)77)33-82-76-54-24-18-43(81-4)26-35(54)2/h5-30,69-70,76-78H,33H2,1-4H3,(H,71,79)/b74-73+,75-72+
InChIKeyIJMRGMFLJGTJNU-TYTCHGHKSA-N
XLogP16.76
TPSA237.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.16
LogP ≤ 516.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide (CID 23397879) is 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is COc1ccc(NOCc2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc4c(c3)C(=C(C#N)C#N)c3ccc(/N=N/c5c(O)c(C(=O)Nc6ccc(OC)cc6C)cc6ccc7c8ccccc8[nH]c7c56)cc3-4)c2O)c(C)c1.
What is the InChIKey of 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is IJMRGMFLJGTJNU-TYTCHGHKSA-N. The full InChI is InChI=1S/C66H46N10O6/c1-34-25-42(80-3)17-23-53(34)71-66(79)52-28-37-14-20-49-46-10-6-8-12-56(46)70-61(49)59(37)63(65(52)78)75-72-40-16-22-47-50(29-40)44-21-15-41(30-51(44)57(47)39(31-67)32-68)73-74-62-58-36(13-19-48-45-9-5-7-11-55(45)69-60(48)58)27-38(64(62)77)33-82-76-54-24-18-43(81-4)26-35(54)2/h5-30,69-70,76-78H,33H2,1-4H3,(H,71,79)/b74-73+,75-72+.
What are the key properties of 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide?
1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 1075.16 g/mol, XLogP of 16.76, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[9-(dicyanomethylidene)-7-[[2-hydroxy-3-[(4-methoxy-2-methylanilino)oxymethyl]-11H-benzo[a]carbazol-1-yl]diazenyl]fluoren-3-yl]diazenyl]-2-hydroxy-N-(4-methoxy-2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 23397879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).