3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene

C54H36S — CID 102099394

IUPAC3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene
SMILESc1ccc(-c2c(C3(c4ccccc4)c4ccccc4-c4ccccc43)sc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2-c2ccccc2)cc1
InChIInChI=1S/C54H36S/c1-5-21-37(22-6-1)49-50(38-23-7-2-8-24-38)52(54(40-27-11-4-12-28-40)47-35-19-15-31-43(47)44-32-16-20-36-48(44)54)55-51(49)53(39-25-9-3-10-26-39)45-33-17-13-29-41(45)42-30-14-18-34-46(42)53/h1-36H
InChIKeyMIAPSCHQTACXPG-UHFFFAOYSA-N
MW716.95 g/mol
LogP13.81
Rot. Bonds6

About 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene

3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene (PubChem CID 102099394) has the molecular formula C54H36S and a molecular weight of 716.95 g/mol. Its IUPAC name is 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene.

Molecular Properties

Compound Name3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene
PubChem CID102099394
Molecular FormulaC54H36S
Molecular Weight716.95 g/mol
Exact Mass716.25
IUPAC Name3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene
SMILESc1ccc(-c2c(C3(c4ccccc4)c4ccccc4-c4ccccc43)sc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2-c2ccccc2)cc1
InChIInChI=1S/C54H36S/c1-5-21-37(22-6-1)49-50(38-23-7-2-8-24-38)52(54(40-27-11-4-12-28-40)47-35-19-15-31-43(47)44-32-16-20-36-48(44)54)55-51(49)53(39-25-9-3-10-26-39)45-33-17-13-29-41(45)42-30-14-18-34-46(42)53/h1-36H
InChIKeyMIAPSCHQTACXPG-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene?
The IUPAC name of 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene (CID 102099394) is 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene.
What is the SMILES notation for 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene?
The canonical SMILES for 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene is c1ccc(-c2c(C3(c4ccccc4)c4ccccc4-c4ccccc43)sc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2-c2ccccc2)cc1.
What is the InChIKey of 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene?
The InChIKey is MIAPSCHQTACXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36S/c1-5-21-37(22-6-1)49-50(38-23-7-2-8-24-38)52(54(40-27-11-4-12-28-40)47-35-19-15-31-43(47)44-32-16-20-36-48(44)54)55-51(49)53(39-25-9-3-10-26-39)45-33-17-13-29-41(45)42-30-14-18-34-46(42)53/h1-36H.
What are the key properties of 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene?
3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene has a molecular weight of 716.95 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-2,5-bis(9-phenylfluoren-9-yl)thiophene is sourced from PubChem (CID 102099394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).