2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate

C42H36N2O6S2 — CID 126664188

IUPAC2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c3ccccc3c3cc(-c4cccc5c6ccccc6n(CCOS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1
InChIInChI=1S/C42H36N2O6S2/c1-29-14-19-32(20-15-29)51(45,46)49-26-24-43-39-12-5-4-9-36(39)38-28-31(18-23-41(38)43)34-10-7-11-37-35-8-3-6-13-40(35)44(42(34)37)25-27-50-52(47,48)33-21-16-30(2)17-22-33/h3-23,28H,24-27H2,1-2H3
InChIKeyPJYYREKZQJXUOU-UHFFFAOYSA-N
MW728.89 g/mol
LogP9.00
Rot. Bonds11

About 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate

2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 126664188) has the molecular formula C42H36N2O6S2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
PubChem CID126664188
Molecular FormulaC42H36N2O6S2
Molecular Weight728.89 g/mol
Exact Mass728.20
IUPAC Name2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c3ccccc3c3cc(-c4cccc5c6ccccc6n(CCOS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1
InChIInChI=1S/C42H36N2O6S2/c1-29-14-19-32(20-15-29)51(45,46)49-26-24-43-39-12-5-4-9-36(39)38-28-31(18-23-41(38)43)34-10-7-11-37-35-8-3-6-13-40(35)44(42(34)37)25-27-50-52(47,48)33-21-16-30(2)17-22-33/h3-23,28H,24-27H2,1-2H3
InChIKeyPJYYREKZQJXUOU-UHFFFAOYSA-N
XLogP9.00
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-formyl-2-methylindol-1-yl)ethyl 4-methylbenzenesulfonate
CID 88500596
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 89044712
CID 89044712
9-(4-carbazol-9-ylbutyl)-3,6-dimethylcarbazole
CID 58771349
(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate
CID 156677149
[9-[3-(3-methoxyphenyl)propyl]-8-phenyl-1,2,3,4-tetrahydrocarbazol-3-yl] 4-methylbenzenesulfonate
CID 23470524
3-[3,5-bis(9-ethylcarbazol-3-yl)phenyl]-9-ethyl-1-[9-ethyl-6-[3-[3-[3-(9-ethylcarbazol-3-yl)phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 163418065
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate (CID 126664188) is 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c3ccccc3c3cc(-c4cccc5c6ccccc6n(CCOS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1.
What is the InChIKey of 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is PJYYREKZQJXUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O6S2/c1-29-14-19-32(20-15-29)51(45,46)49-26-24-43-39-12-5-4-9-36(39)38-28-31(18-23-41(38)43)34-10-7-11-37-35-8-3-6-13-40(35)44(42(34)37)25-27-50-52(47,48)33-21-16-30(2)17-22-33/h3-23,28H,24-27H2,1-2H3.
What are the key properties of 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 728.89 g/mol, XLogP of 9.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[2-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126664188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).