1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

C68H70 — CID 90766036

IUPAC1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(c4cc(C=Cc5ccccc5)cc(C=Cc5ccccc5)c4)(C1)CC(C14CC5(C)CC(C)(CC(c6cc(C=Cc7ccccc7)cc(C=Cc7ccccc7)c6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C68H70/c1-61-39-62(2)42-65(41-61,59-35-55(29-25-51-17-9-5-10-18-51)33-56(36-59)30-26-52-19-11-6-12-20-52)49-67(45-61,46-62)68-47-63(3)40-64(4,48-68)44-66(43-63,50-68)60-37-57(31-27-53-21-13-7-14-22-53)34-58(38-60)32-28-54-23-15-8-16-24-54/h5-38H,39-50H2,1-4H3
InChIKeyWMMGMMQIRUZRMN-UHFFFAOYSA-N
MW887.31 g/mol
LogP18.30
Rot. Bonds11

About 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane

1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane (PubChem CID 90766036) has the molecular formula C68H70 and a molecular weight of 887.31 g/mol. Its IUPAC name is 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.

Molecular Properties

Compound Name1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
PubChem CID90766036
Molecular FormulaC68H70
Molecular Weight887.31 g/mol
Exact Mass886.55
IUPAC Name1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(c4cc(C=Cc5ccccc5)cc(C=Cc5ccccc5)c4)(C1)CC(C14CC5(C)CC(C)(CC(c6cc(C=Cc7ccccc7)cc(C=Cc7ccccc7)c6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C68H70/c1-61-39-62(2)42-65(41-61,59-35-55(29-25-51-17-9-5-10-18-51)33-56(36-59)30-26-52-19-11-6-12-20-52)49-67(45-61,46-62)68-47-63(3)40-64(4,48-68)44-66(43-63,50-68)60-37-57(31-27-53-21-13-7-14-22-53)34-58(38-60)32-28-54-23-15-8-16-24-54/h5-38H,39-50H2,1-4H3
InChIKeyWMMGMMQIRUZRMN-UHFFFAOYSA-N
XLogP18.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.31
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-dimethyl-7-[(E)-2-phenylethenyl]adamantane
CID 173113414
1-methyl-3,5,7-triphenyladamantane
CID 20728636
1-[3,5-diphenyl-7-[(E)-2-phenylethenyl]-1-adamantyl]-3,5-diphenyl-7-[(E)-2-phenylethenyl]adamantane
CID 173113756
CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-[(E)-2-phenylethenyl]azulene
CID 12674002
N,N-dimethylmethanamine;stilbene
CID 174368184
1-(6,7-diethynylnaphthalen-1-yl)-3-[3-(6,7-diethynylnaphthalen-1-yl)-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane
CID 91008385
2-amino-5-[4-[3-[3-[4-(4-amino-3-hydroxyphenoxy)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyl-1-adamantyl]phenoxy]phenol
CID 67520238
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
disodium;hydride;(E)-stilbene
CID 173089328
hydride;rubidium(1+);stilbene
CID 173437843

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The IUPAC name of 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) is 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane.
What is the SMILES notation for 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The canonical SMILES for 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is CC12CC3(C)CC(c4cc(C=Cc5ccccc5)cc(C=Cc5ccccc5)c4)(C1)CC(C14CC5(C)CC(C)(CC(c6cc(C=Cc7ccccc7)cc(C=Cc7ccccc7)c6)(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
The InChIKey is WMMGMMQIRUZRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70/c1-61-39-62(2)42-65(41-61,59-35-55(29-25-51-17-9-5-10-18-51)33-56(36-59)30-26-52-19-11-6-12-20-52)49-67(45-61,46-62)68-47-63(3)40-64(4,48-68)44-66(43-63,50-68)60-37-57(31-27-53-21-13-7-14-22-53)34-58(38-60)32-28-54-23-15-8-16-24-54/h5-38H,39-50H2,1-4H3.
What are the key properties of 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane?
1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane has a molecular weight of 887.31 g/mol, XLogP of 18.30, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2-phenylethenyl)phenyl]-3-[3-[3,5-bis(2-phenylethenyl)phenyl]-5,7-dimethyl-1-adamantyl]-5,7-dimethyladamantane is sourced from PubChem (CID 90766036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).