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

C67H50ClNO4 — CID 158333583

IUPAC2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(OC)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1
InChIInChI=1S/C32H24O2.C30H20O2.C5H5N.ClH/c1-33-25-9-5-7-21(17-25)23-13-15-29-27-11-3-4-12-28(27)30-16-14-24(20-32(30)31(29)19-23)22-8-6-10-26(18-22)34-2;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
InChIKeyACPJNHJPJXEXGO-UHFFFAOYSA-N
MW968.59 g/mol
LogP17.89
Rot. Bonds6

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

2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride (PubChem CID 158333583) has the molecular formula C67H50ClNO4 and a molecular weight of 968.59 g/mol. Its IUPAC name is 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride.

Molecular Properties

Compound Name2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride
PubChem CID158333583
Molecular FormulaC67H50ClNO4
Molecular Weight968.59 g/mol
Exact Mass967.34
IUPAC Name2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride
SMILESCOc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(OC)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1
InChIInChI=1S/C32H24O2.C30H20O2.C5H5N.ClH/c1-33-25-9-5-7-21(17-25)23-13-15-29-27-11-3-4-12-28(27)30-16-14-24(20-32(30)31(29)19-23)22-8-6-10-26(18-22)34-2;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
InChIKeyACPJNHJPJXEXGO-UHFFFAOYSA-N
XLogP17.89
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.59
LogP ≤ 517.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride?
The IUPAC name of 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride (CID 158333583) is 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride.
What is the SMILES notation for 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride?
The canonical SMILES for 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride is COc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(OC)c5)cc4c3c2)c1.Cl.Oc1cccc(-c2ccc3c4ccccc4c4ccc(-c5cccc(O)c5)cc4c3c2)c1.c1ccncc1.
What is the InChIKey of 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride?
The InChIKey is ACPJNHJPJXEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O2.C30H20O2.C5H5N.ClH/c1-33-25-9-5-7-21(17-25)23-13-15-29-27-11-3-4-12-28(27)30-16-14-24(20-32(30)31(29)19-23)22-8-6-10-26(18-22)34-2;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 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride?
2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride has a molecular weight of 968.59 g/mol, XLogP of 17.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-bis(3-methoxyphenyl)triphenylene;3-[11-(3-hydroxyphenyl)triphenylen-2-yl]phenol;pyridine;hydrochloride is sourced from PubChem (CID 158333583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).