3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride

C67H50ClNO3 — CID 159609317

IUPAC3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(C)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1
InChIInChI=1S/C32H24O.C30H20O2.C5H5N.ClH/c1-21-7-5-8-22(17-21)24-13-15-29-27-11-3-4-12-28(27)30-16-14-25(20-32(30)31(29)19-24)23-9-6-10-26(18-23)33-2;31-23-7-3-5-19(15-23)21-11-13-27-25-9-1-2-10-26(25)28-14-12-22(18-30(28)29(27)17-21)20-6-4-8-24(32)16-20;1-2-4-6-5-3-1;/h3-20H,1-2H3;1-18,31-32H;1-5H;1H
InChIKeyLQZAOPLGLGIKSO-UHFFFAOYSA-N
MW952.59 g/mol
LogP18.19
Rot. Bonds5

About 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride

3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride (PubChem CID 159609317) has the molecular formula C67H50ClNO3 and a molecular weight of 952.59 g/mol. Its IUPAC name is 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride.

Molecular Properties

Compound Name3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride
PubChem CID159609317
Molecular FormulaC67H50ClNO3
Molecular Weight952.59 g/mol
Exact Mass951.35
IUPAC Name3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(C)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1
InChIInChI=1S/C32H24O.C30H20O2.C5H5N.ClH/c1-21-7-5-8-22(17-21)24-13-15-29-27-11-3-4-12-28(27)30-16-14-25(20-32(30)31(29)19-24)23-9-6-10-26(18-23)33-2;31-23-7-3-5-19(15-23)21-11-13-27-25-9-1-2-10-26(25)28-14-12-22(18-30(28)29(27)17-21)20-6-4-8-24(32)16-20;1-2-4-6-5-3-1;/h3-20H,1-2H3;1-18,31-32H;1-5H;1H
InChIKeyLQZAOPLGLGIKSO-UHFFFAOYSA-N
XLogP18.19
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.59
LogP ≤ 518.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride
CID 158333583
ethane;2-(3-methylphenyl)triphenylene
CID 90881937
ethane;1-methoxy-3-(3-methylphenyl)benzene
CID 142945497
3-(3-methoxyphenyl)-5-methylphenol
CID 53218837
2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
2,4-bis(3-methoxyphenyl)-6-[4-[4-[4-(3-methoxyphenyl)-6-(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 20652055
4-(3-methylphenyl)-N-(4-nitrophenoxy)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-14-imine
CID 176729903
2,7-bis(3,5-diphenylphenyl)triphenylene;2-[3-[3,5-bis(3-methylphenyl)phenyl]phenyl]triphenylene;2-(3-tert-butyl-5-triphenylen-2-ylphenyl)triphenylene;2-[3-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 158945524
5-(3-methoxyphenyl)-2-methylphenol
CID 53218836
sodium 3-methoxyphenol
CID 19079440
ethane;3-methoxyphenol
CID 142018283

Frequently Asked Questions

What is the IUPAC name of 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride?
The IUPAC name of 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride (CID 159609317) is 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride.
What is the SMILES notation for 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride?
The canonical SMILES for 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride is COc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(C)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1.
What is the InChIKey of 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride?
The InChIKey is LQZAOPLGLGIKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O.C30H20O2.C5H5N.ClH/c1-21-7-5-8-22(17-21)24-13-15-29-27-11-3-4-12-28(27)30-16-14-25(20-32(30)31(29)19-24)23-9-6-10-26(18-23)33-2;31-23-7-3-5-19(15-23)21-11-13-27-25-9-1-2-10-26(25)28-14-12-22(18-30(28)29(27)17-21)20-6-4-8-24(32)16-20;1-2-4-6-5-3-1;/h3-20H,1-2H3;1-18,31-32H;1-5H;1H.
What are the key properties of 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride?
3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride has a molecular weight of 952.59 g/mol, XLogP of 18.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;2-(3-methoxyphenyl)-11-(3-methylphenyl)triphenylene;pyridine;hydrochloride is sourced from PubChem (CID 159609317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).