9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate

C37H37F3N2O4S — CID 53309762

IUPAC9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate
SMILESCC[n+]1c2ccc(C(C)(C)C)cc2c2c(C)c3cn(-c4ccc(OC)cc4)c(-c4ccccc4)cc3c(C)c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H37N2O.CHF3O3S/c1-8-37-32-19-14-26(36(4,5)6)20-30(32)34-23(2)31-22-38(27-15-17-28(39-7)18-16-27)33(25-12-10-9-11-13-25)21-29(31)24(3)35(34)37;2-1(3,4)8(5,6)7/h9-22H,8H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyCSGQPOTWHXPEJI-UHFFFAOYSA-M
MW662.77 g/mol
LogP8.89
Rot. Bonds4

About 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate

9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate (PubChem CID 53309762) has the molecular formula C37H37F3N2O4S and a molecular weight of 662.77 g/mol. Its IUPAC name is 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate
PubChem CID53309762
Molecular FormulaC37H37F3N2O4S
Molecular Weight662.77 g/mol
Exact Mass662.24
IUPAC Name9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate
SMILESCC[n+]1c2ccc(C(C)(C)C)cc2c2c(C)c3cn(-c4ccc(OC)cc4)c(-c4ccccc4)cc3c(C)c21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H37N2O.CHF3O3S/c1-8-37-32-19-14-26(36(4,5)6)20-30(32)34-23(2)31-22-38(27-15-17-28(39-7)18-16-27)33(25-12-10-9-11-13-25)21-29(31)24(3)35(34)37;2-1(3,4)8(5,6)7/h9-22H,8H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyCSGQPOTWHXPEJI-UHFFFAOYSA-M
XLogP8.89
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate?
The IUPAC name of 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate (CID 53309762) is 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate.
What is the SMILES notation for 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate?
The canonical SMILES for 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate is CC[n+]1c2ccc(C(C)(C)C)cc2c2c(C)c3cn(-c4ccc(OC)cc4)c(-c4ccccc4)cc3c(C)c21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate?
The InChIKey is CSGQPOTWHXPEJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37N2O.CHF3O3S/c1-8-37-32-19-14-26(36(4,5)6)20-30(32)34-23(2)31-22-38(27-15-17-28(39-7)18-16-27)33(25-12-10-9-11-13-25)21-29(31)24(3)35(34)37;2-1(3,4)8(5,6)7/h9-22H,8H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate?
9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate has a molecular weight of 662.77 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-6-ethyl-2-(4-methoxyphenyl)-5,11-dimethyl-3-phenylpyrido[4,3-b]carbazol-6-ium;trifluoromethanesulfonate is sourced from PubChem (CID 53309762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).