4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol

C38H34O — CID 174840000

IUPAC4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol
SMILESCC(C)(C)C(c1ccc(O)cc1)C(C1C=Cc2cccc3cccc1c23)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C38H34O/c1-38(2,3)37(28-16-20-29(39)21-17-28)36(32-22-18-26-10-4-8-24-12-6-14-30(32)34(24)26)33-23-19-27-11-5-9-25-13-7-15-31(33)35(25)27/h4-23,32-33,36-37,39H,1-3H3
InChIKeyXXBILEARXGJRMS-UHFFFAOYSA-N
MW506.69 g/mol
LogP10.07
Rot. Bonds4

About 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol

4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol (PubChem CID 174840000) has the molecular formula C38H34O and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol.

Molecular Properties

Compound Name4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol
PubChem CID174840000
Molecular FormulaC38H34O
Molecular Weight506.69 g/mol
Exact Mass506.26
IUPAC Name4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol
SMILESCC(C)(C)C(c1ccc(O)cc1)C(C1C=Cc2cccc3cccc1c23)C1C=Cc2cccc3cccc1c23
InChIInChI=1S/C38H34O/c1-38(2,3)37(28-16-20-29(39)21-17-28)36(32-22-18-26-10-4-8-24-12-6-14-30(32)34(24)26)33-23-19-27-11-5-9-25-13-7-15-31(33)35(25)27/h4-23,32-33,36-37,39H,1-3H3
InChIKeyXXBILEARXGJRMS-UHFFFAOYSA-N
XLogP10.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol?
The IUPAC name of 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol (CID 174840000) is 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol.
What is the SMILES notation for 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol?
The canonical SMILES for 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol is CC(C)(C)C(c1ccc(O)cc1)C(C1C=Cc2cccc3cccc1c23)C1C=Cc2cccc3cccc1c23.
What is the InChIKey of 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol?
The InChIKey is XXBILEARXGJRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O/c1-38(2,3)37(28-16-20-29(39)21-17-28)36(32-22-18-26-10-4-8-24-12-6-14-30(32)34(24)26)33-23-19-27-11-5-9-25-13-7-15-31(33)35(25)27/h4-23,32-33,36-37,39H,1-3H3.
What are the key properties of 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol?
4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol has a molecular weight of 506.69 g/mol, XLogP of 10.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-1,1-bis(1H-phenalen-1-yl)butan-2-yl]phenol is sourced from PubChem (CID 174840000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).