9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate

C43H29F3N2O3S — CID 159613857

IUPAC9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccc(-c4cccc(-c5ccccc5)c4)cc3n(-c3ccccc3)c2c1)C(F)(F)F.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C31H20F3NO3S.C12H9N/c32-31(33,34)39(36,37)38-26-15-17-28-27-16-14-24(23-11-7-10-22(18-23)21-8-3-1-4-9-21)19-29(27)35(30(28)20-26)25-12-5-2-6-13-25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-20H;1-8,13H
InChIKeyMNARHVAHBZEAPQ-UHFFFAOYSA-N
MW710.78 g/mol
LogP11.67
Rot. Bonds5

About 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate

9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate (PubChem CID 159613857) has the molecular formula C43H29F3N2O3S and a molecular weight of 710.78 g/mol. Its IUPAC name is 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
PubChem CID159613857
Molecular FormulaC43H29F3N2O3S
Molecular Weight710.78 g/mol
Exact Mass710.19
IUPAC Name9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3ccc(-c4cccc(-c5ccccc5)c4)cc3n(-c3ccccc3)c2c1)C(F)(F)F.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C31H20F3NO3S.C12H9N/c32-31(33,34)39(36,37)38-26-15-17-28-27-16-14-24(23-11-7-10-22(18-23)21-8-3-1-4-9-21)19-29(27)35(30(28)20-26)25-12-5-2-6-13-25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-20H;1-8,13H
InChIKeyMNARHVAHBZEAPQ-UHFFFAOYSA-N
XLogP11.67
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl) trifluoromethanesulfonate
CID 87410305
9-(9H-carbazol-2-yl)-2-phenylcarbazole
CID 170086059
2-[9-(4-phenylphenyl)carbazol-2-yl]-9-[4-(3-phenylphenyl)phenyl]carbazole
CID 138747135
3-(9H-carbazol-2-yl)-9-(3-phenylphenyl)carbazole
CID 122652205
2-(3-carbazol-9-ylphenyl)-9H-carbazole
CID 118378581
6-[4-(7,9-diphenylcarbazol-3-yl)phenyl]-2,9-diphenylcarbazole;9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 162084948
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
2-(3-phenylphenyl)-9H-carbazole
CID 135143847
9-phenyl-3-[4-[2-(3-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682010
2-[9-[4-(3,5-diphenylphenyl)phenyl]carbazol-2-yl]-9-(3-phenylphenyl)carbazole;2-[9-(3-phenylphenyl)carbazol-2-yl]-9-[4-(3-phenylphenyl)phenyl]carbazole
CID 165058453
3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[3-(4-phenylphenyl)phenyl]carbazole;3-(4-carbazol-9-ylphenyl)-9-phenyl-6-[4-(3-phenylphenyl)phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165041671
2-[9-(4-phenylphenyl)carbazol-2-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 155241336

Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The IUPAC name of 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate (CID 159613857) is 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3ccc(-c4cccc(-c5ccccc5)c4)cc3n(-c3ccccc3)c2c1)C(F)(F)F.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
The InChIKey is MNARHVAHBZEAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3NO3S.C12H9N/c32-31(33,34)39(36,37)38-26-15-17-28-27-16-14-24(23-11-7-10-22(18-23)21-8-3-1-4-9-21)19-29(27)35(30(28)20-26)25-12-5-2-6-13-25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-20H;1-8,13H.
What are the key properties of 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate?
9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate has a molecular weight of 710.78 g/mol, XLogP of 11.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;[9-phenyl-7-(3-phenylphenyl)carbazol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).