methyl 2-carbazol-9-ylbenzoate

C160H120N8O16 — CID 139197453

IUPACmethyl 2-carbazol-9-ylbenzoate
SMILESCOC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/8C20H15NO2/c8*1-23-20(22)16-10-4-7-13-19(16)21-17-11-5-2-8-14(17)15-9-3-6-12-18(15)21/h8*2-13H,1H3
InChIKeyAKMGRECLBKMRGB-UHFFFAOYSA-N
MW2410.76 g/mol
LogP36.56
Rot. Bonds16

About methyl 2-carbazol-9-ylbenzoate

methyl 2-carbazol-9-ylbenzoate (PubChem CID 139197453) has the molecular formula C160H120N8O16 and a molecular weight of 2410.76 g/mol. Its IUPAC name is methyl 2-carbazol-9-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-carbazol-9-ylbenzoate
PubChem CID139197453
Molecular FormulaC160H120N8O16
Molecular Weight2410.76 g/mol
Exact Mass2408.88
IUPAC Namemethyl 2-carbazol-9-ylbenzoate
SMILESCOC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/8C20H15NO2/c8*1-23-20(22)16-10-4-7-13-19(16)21-17-11-5-2-8-14(17)15-9-3-6-12-18(15)21/h8*2-13H,1H3
InChIKeyAKMGRECLBKMRGB-UHFFFAOYSA-N
XLogP36.56
TPSA249.84 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002410.76
LogP ≤ 536.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9H-carbazol-9-yl)benzoate
CID 45071617
Methyl 3,5-di(carbazol-9-yl)benzoate
CID 59638298
2,5-Bis(2-(9h-carbazole-9-yl)phenyl)-1,3,4-oxadiazole
CID 102521602
Methyl 2-[2,7-bis(3-fluorophenyl)carbazol-9-yl]benzoate
CID 176112946
Methyl 2-[2,7-bis(3-fluoro-4-formylphenyl)carbazol-9-yl]benzoate
CID 176112951
Palladium tetraphenyltetrabenzoporphyrinate
CID 129794792
Methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate
CID 134951847
ZINC tetrabenzoporphyrinate
CID 137234362
Ethyl 4-(9H-carbazol-9-yl)benzoate
CID 139062390
Methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 139184529
tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
CID 139186062
tetrazinc;bis(methyl 4-[(Z)-[5-[(5Z)-5-[(4-methoxycarbonylphenyl)-pyrrol-1-id-2-ylmethylidene]pyrrol-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate);bis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
CID 139186064

Frequently Asked Questions

What is the IUPAC name of methyl 2-carbazol-9-ylbenzoate?
The IUPAC name of methyl 2-carbazol-9-ylbenzoate (CID 139197453) is methyl 2-carbazol-9-ylbenzoate.
What is the SMILES notation for methyl 2-carbazol-9-ylbenzoate?
The canonical SMILES for methyl 2-carbazol-9-ylbenzoate is COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.COC(=O)c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of methyl 2-carbazol-9-ylbenzoate?
The InChIKey is AKMGRECLBKMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/8C20H15NO2/c8*1-23-20(22)16-10-4-7-13-19(16)21-17-11-5-2-8-14(17)15-9-3-6-12-18(15)21/h8*2-13H,1H3.
What are the key properties of methyl 2-carbazol-9-ylbenzoate?
methyl 2-carbazol-9-ylbenzoate has a molecular weight of 2410.76 g/mol, XLogP of 36.56, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbazol-9-ylbenzoate is sourced from PubChem (CID 139197453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).