diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate

C68H92N2O4 — CID 122224259

IUPACdiethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCCCCCC)cc3C(=O)OCC)ccc21
InChIInChI=1S/C68H92N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-47-69-63-41-35-33-39-55(63)59-49-53(43-45-65(59)69)57-51-62(68(72)74-8-4)58(52-61(57)67(71)73-7-3)54-44-46-66-60(50-54)56-40-34-36-42-64(56)70(66)48-38-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33-36,39-46,49-52H,5-32,37-38,47-48H2,1-4H3
InChIKeyOAZWXNNYGOLUPI-UHFFFAOYSA-N
MW1001.49 g/mol
LogP20.55
Rot. Bonds36

About diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate

diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate (PubChem CID 122224259) has the molecular formula C68H92N2O4 and a molecular weight of 1001.49 g/mol. Its IUPAC name is diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate
PubChem CID122224259
Molecular FormulaC68H92N2O4
Molecular Weight1001.49 g/mol
Exact Mass1000.71
IUPAC Namediethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCCCCCC)cc3C(=O)OCC)ccc21
InChIInChI=1S/C68H92N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-47-69-63-41-35-33-39-55(63)59-49-53(43-45-65(59)69)57-51-62(68(72)74-8-4)58(52-61(57)67(71)73-7-3)54-44-46-66-60(50-54)56-40-34-36-42-64(56)70(66)48-38-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33-36,39-46,49-52H,5-32,37-38,47-48H2,1-4H3
InChIKeyOAZWXNNYGOLUPI-UHFFFAOYSA-N
XLogP20.55
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.49
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Indocate
CID 65776
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Methyl 9-(3-morpholinopropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397328
Ethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
CID 72948428
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
2-[4-[[2,3-Dimethyl-5-(2-phenylpropan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 49835911
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CID 162584
3-(dimethylamino)propyl 1-benzyl-2,3-dimethyl-1H-indole-5-carboxylate
CID 1736240

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate (CID 122224259) is diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCCCCCCCCCC)cc3C(=O)OCC)ccc21.
What is the InChIKey of diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The InChIKey is OAZWXNNYGOLUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-37-47-69-63-41-35-33-39-55(63)59-49-53(43-45-65(59)69)57-51-62(68(72)74-8-4)58(52-61(57)67(71)73-7-3)54-44-46-66-60(50-54)56-40-34-36-42-64(56)70(66)48-38-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h33-36,39-46,49-52H,5-32,37-38,47-48H2,1-4H3.
What are the key properties of diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate?
diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate has a molecular weight of 1001.49 g/mol, XLogP of 20.55, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(9-hexadecylcarbazol-3-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 122224259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).