(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate

C31H18F3NO4S — CID 90336977

IUPAC(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccc3oc4ccccc4c3c1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO4S/c32-31(33,34)40(36,37)39-30-18-27-24(21-10-4-6-12-26(21)35(27)20-8-2-1-3-9-20)17-23(30)19-14-15-29-25(16-19)22-11-5-7-13-28(22)38-29/h1-18H
InChIKeyMTNSHXNZRZPTOU-UHFFFAOYSA-N
MW557.55 g/mol
LogP8.58
Rot. Bonds4

About (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate

(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate (PubChem CID 90336977) has the molecular formula C31H18F3NO4S and a molecular weight of 557.55 g/mol. Its IUPAC name is (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate
PubChem CID90336977
Molecular FormulaC31H18F3NO4S
Molecular Weight557.55 g/mol
Exact Mass557.09
IUPAC Name(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1-c1ccc3oc4ccccc4c3c1)c1ccccc1n2-c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H18F3NO4S/c32-31(33,34)40(36,37)39-30-18-27-24(21-10-4-6-12-26(21)35(27)20-8-2-1-3-9-20)17-23(30)19-14-15-29-25(16-19)22-11-5-7-13-28(22)38-29/h1-18H
InChIKeyMTNSHXNZRZPTOU-UHFFFAOYSA-N
XLogP8.58
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate (CID 90336977) is (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1-c1ccc3oc4ccccc4c3c1)c1ccccc1n2-c1ccccc1)C(F)(F)F.
What is the InChIKey of (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate?
The InChIKey is MTNSHXNZRZPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F3NO4S/c32-31(33,34)40(36,37)39-30-18-27-24(21-10-4-6-12-26(21)35(27)20-8-2-1-3-9-20)17-23(30)19-14-15-29-25(16-19)22-11-5-7-13-28(22)38-29/h1-18H.
What are the key properties of (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate?
(3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate has a molecular weight of 557.55 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 90336977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).