4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine

C50H56F2N4S3 — CID 122680100

IUPAC4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc5c(nc34)CCCC5)s2)c(F)c1
InChIInChI=1S/C50H56F2N4S3/c1-5-9-13-31(7-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40-16-12-11-15-39(40)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(8-4)14-10-6-2/h21-32H,5-20H2,1-4H3
InChIKeyMOGWIQRNEXOFNB-UHFFFAOYSA-N
MW847.22 g/mol
LogP15.88
Rot. Bonds18

About 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine

4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine (PubChem CID 122680100) has the molecular formula C50H56F2N4S3 and a molecular weight of 847.22 g/mol. Its IUPAC name is 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine.

Molecular Properties

Compound Name4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine
PubChem CID122680100
Molecular FormulaC50H56F2N4S3
Molecular Weight847.22 g/mol
Exact Mass846.36
IUPAC Name4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc5c(nc34)CCCC5)s2)c(F)c1
InChIInChI=1S/C50H56F2N4S3/c1-5-9-13-31(7-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40-16-12-11-15-39(40)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(8-4)14-10-6-2/h21-32H,5-20H2,1-4H3
InChIKeyMOGWIQRNEXOFNB-UHFFFAOYSA-N
XLogP15.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.22
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine?
The IUPAC name of 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine (CID 122680100) is 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine.
What is the SMILES notation for 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine?
The canonical SMILES for 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc5c(nc34)CCCC5)s2)c(F)c1.
What is the InChIKey of 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine?
The InChIKey is MOGWIQRNEXOFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56F2N4S3/c1-5-9-13-31(7-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40-16-12-11-15-39(40)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(8-4)14-10-6-2/h21-32H,5-20H2,1-4H3.
What are the key properties of 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine?
4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine has a molecular weight of 847.22 g/mol, XLogP of 15.88, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine is sourced from PubChem (CID 122680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).