2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate

C47H40N8O4S — CID 155020665

IUPAC2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate
SMILESCCn1c2ccccc2c2cc(-n3nncc3-c3ccc(Oc4ccccc4CCn4c5ccccc5c5cc(-n6nncc6CCOS(C)(=O)=O)ccc54)cc3)ccc21
InChIInChI=1S/C47H40N8O4S/c1-3-52-42-13-7-5-11-38(42)40-29-35(19-22-44(40)52)55-46(31-49-51-55)32-16-20-37(21-17-32)59-47-15-9-4-10-33(47)24-26-53-43-14-8-6-12-39(43)41-28-34(18-23-45(41)53)54-36(30-48-50-54)25-27-58-60(2,56)57/h4-23,28-31H,3,24-27H2,1-2H3
InChIKeyJZIFOISZYVLVKH-UHFFFAOYSA-N
MW812.96 g/mol
LogP9.30
Rot. Bonds13

About 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate

2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate (PubChem CID 155020665) has the molecular formula C47H40N8O4S and a molecular weight of 812.96 g/mol. Its IUPAC name is 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate
PubChem CID155020665
Molecular FormulaC47H40N8O4S
Molecular Weight812.96 g/mol
Exact Mass812.29
IUPAC Name2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate
SMILESCCn1c2ccccc2c2cc(-n3nncc3-c3ccc(Oc4ccccc4CCn4c5ccccc5c5cc(-n6nncc6CCOS(C)(=O)=O)ccc54)cc3)ccc21
InChIInChI=1S/C47H40N8O4S/c1-3-52-42-13-7-5-11-38(42)40-29-35(19-22-44(40)52)55-46(31-49-51-55)32-16-20-37(21-17-32)59-47-15-9-4-10-33(47)24-26-53-43-14-8-6-12-39(43)41-28-34(18-23-45(41)53)54-36(30-48-50-54)25-27-58-60(2,56)57/h4-23,28-31H,3,24-27H2,1-2H3
InChIKeyJZIFOISZYVLVKH-UHFFFAOYSA-N
XLogP9.30
TPSA123.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate (CID 155020665) is 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate is CCn1c2ccccc2c2cc(-n3nncc3-c3ccc(Oc4ccccc4CCn4c5ccccc5c5cc(-n6nncc6CCOS(C)(=O)=O)ccc54)cc3)ccc21.
What is the InChIKey of 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate?
The InChIKey is JZIFOISZYVLVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N8O4S/c1-3-52-42-13-7-5-11-38(42)40-29-35(19-22-44(40)52)55-46(31-49-51-55)32-16-20-37(21-17-32)59-47-15-9-4-10-33(47)24-26-53-43-14-8-6-12-39(43)41-28-34(18-23-45(41)53)54-36(30-48-50-54)25-27-58-60(2,56)57/h4-23,28-31H,3,24-27H2,1-2H3.
What are the key properties of 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate?
2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate has a molecular weight of 812.96 g/mol, XLogP of 9.30, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[2-[2-[4-[3-(9-ethylcarbazol-3-yl)triazol-4-yl]phenoxy]phenyl]ethyl]carbazol-3-yl]triazol-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 155020665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).