[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate

C33H22F3NO5S — CID 155131118

IUPAC[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C33H22F3NO5S/c1-41-32-19-22(11-14-28(32)26-15-13-25(17-23(26)20-38)42-43(39,40)33(34,35)36)21-12-16-31-29(18-21)27-9-5-6-10-30(27)37(31)24-7-3-2-4-8-24/h2-20H,1H3
InChIKeyRCLARFAXJPCYAO-UHFFFAOYSA-N
MW601.60 g/mol
LogP8.17
Rot. Bonds7

About [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate

[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 155131118) has the molecular formula C33H22F3NO5S and a molecular weight of 601.60 g/mol. Its IUPAC name is [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate
PubChem CID155131118
Molecular FormulaC33H22F3NO5S
Molecular Weight601.60 g/mol
Exact Mass601.12
IUPAC Name[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C33H22F3NO5S/c1-41-32-19-22(11-14-28(32)26-15-13-25(17-23(26)20-38)42-43(39,40)33(34,35)36)21-12-16-31-29(18-21)27-9-5-6-10-30(27)37(31)24-7-3-2-4-8-24/h2-20H,1H3
InChIKeyRCLARFAXJPCYAO-UHFFFAOYSA-N
XLogP8.17
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate (CID 155131118) is [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate is COc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)ccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1C=O.
What is the InChIKey of [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is RCLARFAXJPCYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO5S/c1-41-32-19-22(11-14-28(32)26-15-13-25(17-23(26)20-38)42-43(39,40)33(34,35)36)21-12-16-31-29(18-21)27-9-5-6-10-30(27)37(31)24-7-3-2-4-8-24/h2-20H,1H3.
What are the key properties of [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate?
[3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 601.60 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyl-4-[2-methoxy-4-(9-phenylcarbazol-3-yl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155131118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).