[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate

C54H41F3N2O3S — CID 154969268

IUPAC[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESC/C=C\C=C(/C)c1cnc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)cc1C
InChIInChI=1S/C54H41F3N2O3S/c1-4-5-16-36(2)50-34-58-52(29-37(50)3)41-27-25-39(26-28-41)45-21-12-13-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-14-15-24-48(47)51-35-59-53(40-19-10-7-11-20-40)33-49(51)38-17-8-6-9-18-38/h4-35H,1-3H3/b5-4-,36-16+
InChIKeyVWIFRCLBHMQLMQ-WNJUZOTLSA-N
MW854.99 g/mol
LogP14.66
Rot. Bonds11

About [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate

[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 154969268) has the molecular formula C54H41F3N2O3S and a molecular weight of 854.99 g/mol. Its IUPAC name is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID154969268
Molecular FormulaC54H41F3N2O3S
Molecular Weight854.99 g/mol
Exact Mass854.28
IUPAC Name[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESC/C=C\C=C(/C)c1cnc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)cc1C
InChIInChI=1S/C54H41F3N2O3S/c1-4-5-16-36(2)50-34-58-52(29-37(50)3)41-27-25-39(26-28-41)45-21-12-13-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-14-15-24-48(47)51-35-59-53(40-19-10-7-11-20-40)33-49(51)38-17-8-6-9-18-38/h4-35H,1-3H3/b5-4-,36-16+
InChIKeyVWIFRCLBHMQLMQ-WNJUZOTLSA-N
XLogP14.66
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate (CID 154969268) is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate is C/C=C\C=C(/C)c1cnc(-c2ccc(-c3ccccc3-c3cc(OS(=O)(=O)C(F)(F)F)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccccc4)c3)cc2)cc1C.
What is the InChIKey of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VWIFRCLBHMQLMQ-WNJUZOTLSA-N. The full InChI is InChI=1S/C54H41F3N2O3S/c1-4-5-16-36(2)50-34-58-52(29-37(50)3)41-27-25-39(26-28-41)45-21-12-13-22-46(45)42-30-43(32-44(31-42)62-63(60,61)54(55,56)57)47-23-14-15-24-48(47)51-35-59-53(40-19-10-7-11-20-40)33-49(51)38-17-8-6-9-18-38/h4-35H,1-3H3/b5-4-,36-16+.
What are the key properties of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 854.99 g/mol, XLogP of 14.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[4-[5-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154969268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).