4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol

C38H29NO4 — CID 70880045

IUPAC4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3ccccc3C(c3ccc(O)cc3)(c3ccc(O)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C38H29NO4/c40-31-18-10-26(11-19-31)37(27-12-20-32(41)21-13-27)35-8-4-5-9-36(35)38(28-14-22-33(42)23-15-28,29-16-24-34(43)25-17-29)39(37)30-6-2-1-3-7-30/h1-25,40-43H
InChIKeyCFNFXZBJEOSTGA-UHFFFAOYSA-N
MW563.65 g/mol
LogP7.61
Rot. Bonds5

About 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol

4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol (PubChem CID 70880045) has the molecular formula C38H29NO4 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol.

Molecular Properties

Compound Name4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol
PubChem CID70880045
Molecular FormulaC38H29NO4
Molecular Weight563.65 g/mol
Exact Mass563.21
IUPAC Name4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol
SMILESOc1ccc(C2(c3ccc(O)cc3)c3ccccc3C(c3ccc(O)cc3)(c3ccc(O)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C38H29NO4/c40-31-18-10-26(11-19-31)37(27-12-20-32(41)21-13-27)35-8-4-5-9-36(35)38(28-14-22-33(42)23-15-28,29-16-24-34(43)25-17-29)39(37)30-6-2-1-3-7-30/h1-25,40-43H
InChIKeyCFNFXZBJEOSTGA-UHFFFAOYSA-N
XLogP7.61
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol?
The IUPAC name of 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol (CID 70880045) is 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol.
What is the SMILES notation for 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol?
The canonical SMILES for 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol is Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3C(c3ccc(O)cc3)(c3ccc(O)cc3)N2c2ccccc2)cc1.
What is the InChIKey of 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol?
The InChIKey is CFNFXZBJEOSTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29NO4/c40-31-18-10-26(11-19-31)37(27-12-20-32(41)21-13-27)35-8-4-5-9-36(35)38(28-14-22-33(42)23-15-28,29-16-24-34(43)25-17-29)39(37)30-6-2-1-3-7-30/h1-25,40-43H.
What are the key properties of 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol?
4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol has a molecular weight of 563.65 g/mol, XLogP of 7.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3,3-tris(4-hydroxyphenyl)-2-phenylisoindol-1-yl]phenol is sourced from PubChem (CID 70880045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).