4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol

C43H40O2 — CID 153433855

IUPAC4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol
SMILESCc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccc3ccc4cccc5ccc2c3c45)c1O
InChIInChI=1S/C43H40O2/c1-26-23-34(43(5,6)33-12-8-11-32(24-33)42(3,4)31-17-19-35(44)20-18-31)25-38(41(26)45)27(2)36-21-15-30-14-13-28-9-7-10-29-16-22-37(36)40(30)39(28)29/h7-25,27,44-45H,1-6H3
InChIKeyWBMABHDCQBSQAF-UHFFFAOYSA-N
MW588.79 g/mol
LogP11.11
Rot. Bonds6

About 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol

4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol (PubChem CID 153433855) has the molecular formula C43H40O2 and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol.

Molecular Properties

Compound Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol
PubChem CID153433855
Molecular FormulaC43H40O2
Molecular Weight588.79 g/mol
Exact Mass588.30
IUPAC Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol
SMILESCc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccc3ccc4cccc5ccc2c3c45)c1O
InChIInChI=1S/C43H40O2/c1-26-23-34(43(5,6)33-12-8-11-32(24-33)42(3,4)31-17-19-35(44)20-18-31)25-38(41(26)45)27(2)36-21-15-30-14-13-28-9-7-10-29-16-22-37(36)40(30)39(28)29/h7-25,27,44-45H,1-6H3
InChIKeyWBMABHDCQBSQAF-UHFFFAOYSA-N
XLogP11.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol (CID 153433855) is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol.
What is the SMILES notation for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The canonical SMILES for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol is Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccc3ccc4cccc5ccc2c3c45)c1O.
What is the InChIKey of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The InChIKey is WBMABHDCQBSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O2/c1-26-23-34(43(5,6)33-12-8-11-32(24-33)42(3,4)31-17-19-35(44)20-18-31)25-38(41(26)45)27(2)36-21-15-30-14-13-28-9-7-10-29-16-22-37(36)40(30)39(28)29/h7-25,27,44-45H,1-6H3.
What are the key properties of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol?
4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol has a molecular weight of 588.79 g/mol, XLogP of 11.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol is sourced from PubChem (CID 153433855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).