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

C42H36N2O6S2 — CID 126664187

IUPAC1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)n2c3ccccc3c3cc(-c4cccc5c6ccccc6n(C(C)OS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1
InChIInChI=1S/C42H36N2O6S2/c1-27-16-21-32(22-17-27)51(45,46)49-29(3)43-39-14-7-6-11-36(39)38-26-31(20-25-41(38)43)34-12-9-13-37-35-10-5-8-15-40(35)44(42(34)37)30(4)50-52(47,48)33-23-18-28(2)19-24-33/h5-26,29-30H,1-4H3
InChIKeyHQKSLJSLUIWSAK-UHFFFAOYSA-N
MW728.89 g/mol
LogP10.03
Rot. Bonds9

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

1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 126664187) has the molecular formula C42H36N2O6S2 and a molecular weight of 728.89 g/mol. Its IUPAC name is 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
PubChem CID126664187
Molecular FormulaC42H36N2O6S2
Molecular Weight728.89 g/mol
Exact Mass728.20
IUPAC Name1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)n2c3ccccc3c3cc(-c4cccc5c6ccccc6n(C(C)OS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1
InChIInChI=1S/C42H36N2O6S2/c1-27-16-21-32(22-17-27)51(45,46)49-29(3)43-39-14-7-6-11-36(39)38-26-31(20-25-41(38)43)34-12-9-13-37-35-10-5-8-15-40(35)44(42(34)37)30(4)50-52(47,48)33-23-18-28(2)19-24-33/h5-26,29-30H,1-4H3
InChIKeyHQKSLJSLUIWSAK-UHFFFAOYSA-N
XLogP10.03
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 510.03
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate (CID 126664187) is 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)n2c3ccccc3c3cc(-c4cccc5c6ccccc6n(C(C)OS(=O)(=O)c6ccc(C)cc6)c45)ccc32)cc1.
What is the InChIKey of 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is HQKSLJSLUIWSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O6S2/c1-27-16-21-32(22-17-27)51(45,46)49-29(3)43-39-14-7-6-11-36(39)38-26-31(20-25-41(38)43)34-12-9-13-37-35-10-5-8-15-40(35)44(42(34)37)30(4)50-52(47,48)33-23-18-28(2)19-24-33/h5-26,29-30H,1-4H3.
What are the key properties of 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate?
1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 728.89 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[9-[1-(4-methylphenyl)sulfonyloxyethyl]carbazol-1-yl]carbazol-9-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126664187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).