1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane

C40H50 — CID 173113414

IUPAC1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane
SMILESCC12CC3(C)CC(/C=C/c4ccccc4)(C1)CC(C14CC5(C)CC(C)(CC(/C=C/c6ccccc6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C40H50/c1-33-19-34(2)22-37(21-33,17-15-31-11-7-5-8-12-31)29-39(25-33,26-34)40-27-35(3)20-36(4,28-40)24-38(23-35,30-40)18-16-32-13-9-6-10-14-32/h5-18H,19-30H2,1-4H3/b17-15+,18-16+
InChIKeyIDOHBZRDMWKYQC-YTEMWHBBSA-N
MW530.84 g/mol
LogP11.15
Rot. Bonds5

About 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane

1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane (PubChem CID 173113414) has the molecular formula C40H50 and a molecular weight of 530.84 g/mol. Its IUPAC name is 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane.

Molecular Properties

Compound Name1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane
PubChem CID173113414
Molecular FormulaC40H50
Molecular Weight530.84 g/mol
Exact Mass530.39
IUPAC Name1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane
SMILESCC12CC3(C)CC(/C=C/c4ccccc4)(C1)CC(C14CC5(C)CC(C)(CC(/C=C/c6ccccc6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C40H50/c1-33-19-34(2)22-37(21-33,17-15-31-11-7-5-8-12-31)29-39(25-33,26-34)40-27-35(3)20-36(4,28-40)24-38(23-35,30-40)18-16-32-13-9-6-10-14-32/h5-18H,19-30H2,1-4H3/b17-15+,18-16+
InChIKeyIDOHBZRDMWKYQC-YTEMWHBBSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane
CID 173113756
1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 90766036
1,3,5-tris(2-phenylethenyl)-7-[3-(2-phenylethenyl)-1-adamantyl]adamantane
CID 90723317
1-[(E)-2-phenylethenyl]cyclopropan-1-ol
CID 15686065
5,7-dimethyltetracyclo[3.3.1.13,7.01,3]decane
CID 101114626
1,7-dimethyl-7-(2-phenylethenyl)bicyclo[2.2.1]heptane
CID 161422444
2-methyl-2-[(E)-2-phenylethenyl]-1,3-oxathiolane
CID 11469817
2-methyl-2-(2-phenylethenyl)-1,4-dioxane
CID 57070203
CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-methyl-2-[(E)-2-phenylethenyl]phenanthro[9,10-d][1,3]dioxole
CID 177393506
N,N-dimethylmethanamine;stilbene
CID 174368184

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane?
The IUPAC name of 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane (CID 173113414) is 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane.
What is the SMILES notation for 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane?
The canonical SMILES for 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane is CC12CC3(C)CC(/C=C/c4ccccc4)(C1)CC(C14CC5(C)CC(C)(CC(/C=C/c6ccccc6)(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane?
The InChIKey is IDOHBZRDMWKYQC-YTEMWHBBSA-N. The full InChI is InChI=1S/C40H50/c1-33-19-34(2)22-37(21-33,17-15-31-11-7-5-8-12-31)29-39(25-33,26-34)40-27-35(3)20-36(4,28-40)24-38(23-35,30-40)18-16-32-13-9-6-10-14-32/h5-18H,19-30H2,1-4H3/b17-15+,18-16+.
What are the key properties of 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane?
1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane has a molecular weight of 530.84 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane is sourced from PubChem (CID 173113414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).