(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide

C103H95IN4O6 — CID 157125658

IUPAC(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1.O=C(C[n+]1ccccc1)c1cccc(C2(c3ccccn3)c3ccccc3Oc3ccccc32)c1.[I-]
InChIInChI=1S/C49H44N2O2.C31H23N2O2.C23H28O2.HI/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49;34-27(22-33-19-8-1-9-20-33)23-11-10-12-24(21-23)31(30-17-6-7-18-32-30)25-13-2-4-15-28(25)35-29-16-5-3-14-26(29)31;1-22(2,3)17-13-16(14-18(15-17)23(4,5)6)11-12-21(25)19-9-7-8-10-20(19)24;/h7-31,52H,1-6H3;1-21H,22H2;7-15,24H,1-6H3;1H/q;+1;;/p-1/b;;12-11+;
InChIKeyLDXHHHALOLSHDW-ODSJWWKPSA-M
MW1611.82 g/mol
LogP20.89
Rot. Bonds13

About (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide

(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide (PubChem CID 157125658) has the molecular formula C103H95IN4O6 and a molecular weight of 1611.82 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide
PubChem CID157125658
Molecular FormulaC103H95IN4O6
Molecular Weight1611.82 g/mol
Exact Mass1610.63
IUPAC Name(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1.O=C(C[n+]1ccccc1)c1cccc(C2(c3ccccn3)c3ccccc3Oc3ccccc32)c1.[I-]
InChIInChI=1S/C49H44N2O2.C31H23N2O2.C23H28O2.HI/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49;34-27(22-33-19-8-1-9-20-33)23-11-10-12-24(21-23)31(30-17-6-7-18-32-30)25-13-2-4-15-28(25)35-29-16-5-3-14-26(29)31;1-22(2,3)17-13-16(14-18(15-17)23(4,5)6)11-12-21(25)19-9-7-8-10-20(19)24;/h7-31,52H,1-6H3;1-21H,22H2;7-15,24H,1-6H3;1H/q;+1;;/p-1/b;;12-11+;
InChIKeyLDXHHHALOLSHDW-ODSJWWKPSA-M
XLogP20.89
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001611.82
LogP ≤ 520.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide?
The IUPAC name of (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide (CID 157125658) is (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide.
What is the SMILES notation for (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide?
The canonical SMILES for (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide is CC(C)(C)c1cc(-c2cc(-c3cccc(C4(c5ccccn5)c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1.O=C(C[n+]1ccccc1)c1cccc(C2(c3ccccn3)c3ccccc3Oc3ccccc32)c1.[I-].
What is the InChIKey of (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide?
The InChIKey is LDXHHHALOLSHDW-ODSJWWKPSA-M. The full InChI is InChI=1S/C49H44N2O2.C31H23N2O2.C23H28O2.HI/c1-47(2,3)36-27-33(28-37(31-36)48(4,5)6)34-29-41(51-42(30-34)38-18-7-10-21-43(38)52)32-16-15-17-35(26-32)49(46-24-13-14-25-50-46)39-19-8-11-22-44(39)53-45-23-12-9-20-40(45)49;34-27(22-33-19-8-1-9-20-33)23-11-10-12-24(21-23)31(30-17-6-7-18-32-30)25-13-2-4-15-28(25)35-29-16-5-3-14-26(29)31;1-22(2,3)17-13-16(14-18(15-17)23(4,5)6)11-12-21(25)19-9-7-8-10-20(19)24;/h7-31,52H,1-6H3;1-21H,22H2;7-15,24H,1-6H3;1H/q;+1;;/p-1/b;;12-11+;.
What are the key properties of (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide?
(E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide has a molecular weight of 1611.82 g/mol, XLogP of 20.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one;2-[4-(3,5-ditert-butylphenyl)-6-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]-2-pyridinyl]phenol;2-pyridin-1-ium-1-yl-1-[3-(9-pyridin-2-ylxanthen-9-yl)phenyl]ethanone;iodide is sourced from PubChem (CID 157125658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).