1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane

C74H66 — CID 91607147

IUPAC1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(c4ccc(C56CC7(C)CC(C)(C5)CC(c5ccc(C#Cc8ccccc8)c(C#Cc8ccccc8)c5)(C7)C6)cc4)(C1)CC(c1ccc(C#Cc4ccccc4)c(C#Cc4ccccc4)c1)(C2)C3
InChIInChI=1S/C74H66/c1-67-43-68(2)46-71(45-67,53-73(49-67,50-68)65-35-33-59(29-25-55-17-9-5-10-18-55)61(41-65)31-27-57-21-13-7-14-22-57)63-37-39-64(40-38-63)72-47-69(3)44-70(4,48-72)52-74(51-69,54-72)66-36-34-60(30-26-56-19-11-6-12-20-56)62(42-66)32-28-58-23-15-8-16-24-58/h5-24,33-42H,43-54H2,1-4H3
InChIKeyKIMIOSXBDACBAH-UHFFFAOYSA-N
MW955.34 g/mol
LogP16.43
Rot. Bonds4

About 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane

1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane (PubChem CID 91607147) has the molecular formula C74H66 and a molecular weight of 955.34 g/mol. Its IUPAC name is 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane.

Molecular Properties

Compound Name1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
PubChem CID91607147
Molecular FormulaC74H66
Molecular Weight955.34 g/mol
Exact Mass954.52
IUPAC Name1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
SMILESCC12CC3(C)CC(c4ccc(C56CC7(C)CC(C)(C5)CC(c5ccc(C#Cc8ccccc8)c(C#Cc8ccccc8)c5)(C7)C6)cc4)(C1)CC(c1ccc(C#Cc4ccccc4)c(C#Cc4ccccc4)c1)(C2)C3
InChIInChI=1S/C74H66/c1-67-43-68(2)46-71(45-67,53-73(49-67,50-68)65-35-33-59(29-25-55-17-9-5-10-18-55)61(41-65)31-27-57-21-13-7-14-22-57)63-37-39-64(40-38-63)72-47-69(3)44-70(4,48-72)52-74(51-69,54-72)66-36-34-60(30-26-56-19-11-6-12-20-56)62(42-66)32-28-58-23-15-8-16-24-58/h5-24,33-42H,43-54H2,1-4H3
InChIKeyKIMIOSXBDACBAH-UHFFFAOYSA-N
XLogP16.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.34
LogP ≤ 516.43
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-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The IUPAC name of 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane (CID 91607147) is 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane.
What is the SMILES notation for 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The canonical SMILES for 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane is CC12CC3(C)CC(c4ccc(C56CC7(C)CC(C)(C5)CC(c5ccc(C#Cc8ccccc8)c(C#Cc8ccccc8)c5)(C7)C6)cc4)(C1)CC(c1ccc(C#Cc4ccccc4)c(C#Cc4ccccc4)c1)(C2)C3.
What is the InChIKey of 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
The InChIKey is KIMIOSXBDACBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H66/c1-67-43-68(2)46-71(45-67,53-73(49-67,50-68)65-35-33-59(29-25-55-17-9-5-10-18-55)61(41-65)31-27-57-21-13-7-14-22-57)63-37-39-64(40-38-63)72-47-69(3)44-70(4,48-72)52-74(51-69,54-72)66-36-34-60(30-26-56-19-11-6-12-20-56)62(42-66)32-28-58-23-15-8-16-24-58/h5-24,33-42H,43-54H2,1-4H3.
What are the key properties of 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane?
1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane has a molecular weight of 955.34 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane is sourced from PubChem (CID 91607147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).