1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane

C33H40 — CID 86630166

IUPAC1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H40/c1-21-8-30(33-18-25-12-26(19-33)14-27(13-25)20-33)6-7-31(21)28-2-4-29(5-3-28)32-15-22-9-23(16-32)11-24(10-22)17-32/h2-8,22-27H,9-20H2,1H3
InChIKeyOFXFYTLFTWTULT-UHFFFAOYSA-N
MW436.68 g/mol
LogP8.60
Rot. Bonds3

About 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane

1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane (PubChem CID 86630166) has the molecular formula C33H40 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
PubChem CID86630166
Molecular FormulaC33H40
Molecular Weight436.68 g/mol
Exact Mass436.31
IUPAC Name1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C33H40/c1-21-8-30(33-18-25-12-26(19-33)14-27(13-25)20-33)6-7-31(21)28-2-4-29(5-3-28)32-15-22-9-23(16-32)11-24(10-22)17-32/h2-8,22-27H,9-20H2,1H3
InChIKeyOFXFYTLFTWTULT-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane?
The IUPAC name of 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane (CID 86630166) is 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane.
What is the SMILES notation for 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane?
The canonical SMILES for 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane is Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane?
The InChIKey is OFXFYTLFTWTULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40/c1-21-8-30(33-18-25-12-26(19-33)14-27(13-25)20-33)6-7-31(21)28-2-4-29(5-3-28)32-15-22-9-23(16-32)11-24(10-22)17-32/h2-8,22-27H,9-20H2,1H3.
What are the key properties of 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane?
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane has a molecular weight of 436.68 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane is sourced from PubChem (CID 86630166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).