2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

C51H37Cl6N5O4 — CID 72559916

IUPAC2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESO=C1C(=CC=Cc2ccc3c(c2)c2ccccc2n3CCO)CCC1=CC=Cc1ccc2c(c1)c1ccccc1n2CCOC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C51H37Cl6N5O4/c52-50(53,54)48-58-46(59-49(60-48)51(55,56)57)35-19-21-36(22-20-35)47(65)66-28-26-62-42-14-4-2-12-38(42)40-30-32(16-24-44(40)62)8-6-10-34-18-17-33(45(34)64)9-5-7-31-15-23-43-39(29-31)37-11-1-3-13-41(37)61(43)25-27-63/h1-16,19-24,29-30,63H,17-18,25-28H2
InChIKeyKRTLXHRGBHFCAL-UHFFFAOYSA-N
MW996.61 g/mol
LogP13.20
Rot. Bonds11

About 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 72559916) has the molecular formula C51H37Cl6N5O4 and a molecular weight of 996.61 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Name2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
PubChem CID72559916
Molecular FormulaC51H37Cl6N5O4
Molecular Weight996.61 g/mol
Exact Mass993.10
IUPAC Name2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESO=C1C(=CC=Cc2ccc3c(c2)c2ccccc2n3CCO)CCC1=CC=Cc1ccc2c(c1)c1ccccc1n2CCOC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C51H37Cl6N5O4/c52-50(53,54)48-58-46(59-49(60-48)51(55,56)57)35-19-21-36(22-20-35)47(65)66-28-26-62-42-14-4-2-12-38(42)40-30-32(16-24-44(40)62)8-6-10-34-18-17-33(45(34)64)9-5-7-31-15-23-43-39(29-31)37-11-1-3-13-41(37)61(43)25-27-63/h1-16,19-24,29-30,63H,17-18,25-28H2
InChIKeyKRTLXHRGBHFCAL-UHFFFAOYSA-N
XLogP13.20
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.61
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (CID 72559916) is 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is O=C1C(=CC=Cc2ccc3c(c2)c2ccccc2n3CCO)CCC1=CC=Cc1ccc2c(c1)c1ccccc1n2CCOC(=O)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is KRTLXHRGBHFCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37Cl6N5O4/c52-50(53,54)48-58-46(59-49(60-48)51(55,56)57)35-19-21-36(22-20-35)47(65)66-28-26-62-42-14-4-2-12-38(42)40-30-32(16-24-44(40)62)8-6-10-34-18-17-33(45(34)64)9-5-7-31-15-23-43-39(29-31)37-11-1-3-13-41(37)61(43)25-27-63/h1-16,19-24,29-30,63H,17-18,25-28H2.
What are the key properties of 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 996.61 g/mol, XLogP of 13.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[3-[9-(2-hydroxyethyl)carbazol-3-yl]prop-2-enylidene]-2-oxocyclopentylidene]prop-1-enyl]carbazol-9-yl]ethyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 72559916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).