1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane

C29H38 — CID 175988138

IUPAC1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane
SMILESCC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H38/c1-19(2)23-6-8-24(9-7-23)25-13-26(28(3,4)5)15-27(14-25)29-16-20-10-21(17-29)12-22(11-20)18-29/h6-9,13-15,19-22H,10-12,16-18H2,1-5H3
InChIKeyVNGWFVSXDZKHKX-UHFFFAOYSA-N
MW386.62 g/mol
LogP8.24
Rot. Bonds3

About 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane

1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane (PubChem CID 175988138) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane
PubChem CID175988138
Molecular FormulaC29H38
Molecular Weight386.62 g/mol
Exact Mass386.30
IUPAC Name1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane
SMILESCC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C29H38/c1-19(2)23-6-8-24(9-7-23)25-13-26(28(3,4)5)15-27(14-25)29-16-20-10-21(17-29)12-22(11-20)18-29/h6-9,13-15,19-22H,10-12,16-18H2,1-5H3
InChIKeyVNGWFVSXDZKHKX-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
2,6-bis[2-[3-(1-adamantyl)-5-tert-butylphenyl]-5-methylphenyl]pyridine
CID 175988123
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880
4-[2,6-bis[4-(1-adamantyl)phenyl]-4-(4-tert-butylphenyl)pyridin-1-ium-1-yl]-2,6-ditert-butylphenol
CID 89375558
1-propan-2-yl-3,5-bis(4-propan-2-ylphenyl)benzene
CID 91306143
2,6-bis(1-adamantyl)-4-propan-2-ylphenol
CID 87124603
1-[3-(1-adamantyl)-5-methylphenyl]adamantane
CID 178165770
9-[4-[4-(1-adamantyl)phenyl]phenyl]-3-tert-butylcarbazole
CID 168808571
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
4-tert-butyl-2-(4-propan-2-ylphenyl)pyridine
CID 178179780

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane?
The IUPAC name of 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane (CID 175988138) is 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane.
What is the SMILES notation for 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane?
The canonical SMILES for 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane is CC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane?
The InChIKey is VNGWFVSXDZKHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38/c1-19(2)23-6-8-24(9-7-23)25-13-26(28(3,4)5)15-27(14-25)29-16-20-10-21(17-29)12-22(11-20)18-29/h6-9,13-15,19-22H,10-12,16-18H2,1-5H3.
What are the key properties of 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane?
1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane has a molecular weight of 386.62 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(4-propan-2-ylphenyl)phenyl]adamantane is sourced from PubChem (CID 175988138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).