5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene

C46H24F6 — CID 42611891

IUPAC5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene
SMILESFC(F)(F)c1cc(C#Cc2ccccc2)c2c(c1)=C1C(=c3cc(C(F)(F)F)cc(C#Cc4ccccc4)c3=C1c1ccccc1)C=2c1ccccc1
InChIInChI=1S/C46H24F6/c47-45(48,49)35-25-33(23-21-29-13-5-1-6-14-29)39-37(27-35)43-42(32-19-11-4-12-20-32)40-34(24-22-30-15-7-2-8-16-30)26-36(46(50,51)52)28-38(40)44(43)41(39)31-17-9-3-10-18-31/h1-20,25-28H
InChIKeyQSTMJXZMDIWKHF-UHFFFAOYSA-N
MW690.69 g/mol
LogP7.95
Rot. Bonds2

About 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene

5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene (PubChem CID 42611891) has the molecular formula C46H24F6 and a molecular weight of 690.69 g/mol. Its IUPAC name is 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene.

Molecular Properties

Compound Name5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene
PubChem CID42611891
Molecular FormulaC46H24F6
Molecular Weight690.69 g/mol
Exact Mass690.18
IUPAC Name5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene
SMILESFC(F)(F)c1cc(C#Cc2ccccc2)c2c(c1)=C1C(=c3cc(C(F)(F)F)cc(C#Cc4ccccc4)c3=C1c1ccccc1)C=2c1ccccc1
InChIInChI=1S/C46H24F6/c47-45(48,49)35-25-33(23-21-29-13-5-1-6-14-29)39-37(27-35)43-42(32-19-11-4-12-20-32)40-34(24-22-30-15-7-2-8-16-30)26-36(46(50,51)52)28-38(40)44(43)41(39)31-17-9-3-10-18-31/h1-20,25-28H
InChIKeyQSTMJXZMDIWKHF-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.69
LogP ≤ 57.95
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 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene?
The IUPAC name of 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene (CID 42611891) is 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene.
What is the SMILES notation for 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene?
The canonical SMILES for 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene is FC(F)(F)c1cc(C#Cc2ccccc2)c2c(c1)=C1C(=c3cc(C(F)(F)F)cc(C#Cc4ccccc4)c3=C1c1ccccc1)C=2c1ccccc1.
What is the InChIKey of 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene?
The InChIKey is QSTMJXZMDIWKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24F6/c47-45(48,49)35-25-33(23-21-29-13-5-1-6-14-29)39-37(27-35)43-42(32-19-11-4-12-20-32)40-34(24-22-30-15-7-2-8-16-30)26-36(46(50,51)52)28-38(40)44(43)41(39)31-17-9-3-10-18-31/h1-20,25-28H.
What are the key properties of 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene?
5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene has a molecular weight of 690.69 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-diphenyl-1,6-bis(2-phenylethynyl)-3,8-bis(trifluoromethyl)indeno[2,1-a]indene is sourced from PubChem (CID 42611891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).