1,3,5,7-tetrakis(3-ethynylphenyl)adamantane

C42H32 — CID 102148612

IUPAC1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
SMILESC#Cc1cccc(C23CC4(c5cccc(C#C)c5)CC(c5cccc(C#C)c5)(C2)CC(c2cccc(C#C)c2)(C3)C4)c1
InChIInChI=1S/C42H32/c1-5-31-13-9-17-35(21-31)39-25-40(36-18-10-14-32(6-2)22-36)28-41(26-39,37-19-11-15-33(7-3)23-37)30-42(27-39,29-40)38-20-12-16-34(8-4)24-38/h1-4,9-24H,25-30H2
InChIKeyLTRLNRCOOVOXGY-UHFFFAOYSA-N
MW536.72 g/mol
LogP8.05
Rot. Bonds4

About 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane

1,3,5,7-tetrakis(3-ethynylphenyl)adamantane (PubChem CID 102148612) has the molecular formula C42H32 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane.

Molecular Properties

Compound Name1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
PubChem CID102148612
Molecular FormulaC42H32
Molecular Weight536.72 g/mol
Exact Mass536.25
IUPAC Name1,3,5,7-tetrakis(3-ethynylphenyl)adamantane
SMILESC#Cc1cccc(C23CC4(c5cccc(C#C)c5)CC(c5cccc(C#C)c5)(C2)CC(c2cccc(C#C)c2)(C3)C4)c1
InChIInChI=1S/C42H32/c1-5-31-13-9-17-35(21-31)39-25-40(36-18-10-14-32(6-2)22-36)28-41(26-39,37-19-11-15-33(7-3)23-37)30-42(27-39,29-40)38-20-12-16-34(8-4)24-38/h1-4,9-24H,25-30H2
InChIKeyLTRLNRCOOVOXGY-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane?
The IUPAC name of 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane (CID 102148612) is 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane.
What is the SMILES notation for 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane?
The canonical SMILES for 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane is C#Cc1cccc(C23CC4(c5cccc(C#C)c5)CC(c5cccc(C#C)c5)(C2)CC(c2cccc(C#C)c2)(C3)C4)c1.
What is the InChIKey of 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane?
The InChIKey is LTRLNRCOOVOXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32/c1-5-31-13-9-17-35(21-31)39-25-40(36-18-10-14-32(6-2)22-36)28-41(26-39,37-19-11-15-33(7-3)23-37)30-42(27-39,29-40)38-20-12-16-34(8-4)24-38/h1-4,9-24H,25-30H2.
What are the key properties of 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane?
1,3,5,7-tetrakis(3-ethynylphenyl)adamantane has a molecular weight of 536.72 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis(3-ethynylphenyl)adamantane is sourced from PubChem (CID 102148612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).