N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine

C60H34F2N4O2S — CID 146251075

IUPACN,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3nsnc23)cc1
InChIInChI=1S/C60H34F2N4O2S/c61-40-17-28-52-50(33-40)51-34-41(62)18-29-53(51)66(52)44-23-13-37(14-24-44)45-27-30-54(60-59(45)63-69-64-60)65(42-19-9-35(10-20-42)38-15-25-48-46-5-1-3-7-55(46)67-57(48)31-38)43-21-11-36(12-22-43)39-16-26-49-47-6-2-4-8-56(47)68-58(49)32-39/h1-34H
InChIKeyZZIXVNJQXWSLGY-UHFFFAOYSA-N
MW913.02 g/mol
LogP17.34
Rot. Bonds7

About N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine

N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 146251075) has the molecular formula C60H34F2N4O2S and a molecular weight of 913.02 g/mol. Its IUPAC name is N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID146251075
Molecular FormulaC60H34F2N4O2S
Molecular Weight913.02 g/mol
Exact Mass912.24
IUPAC NameN,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3nsnc23)cc1
InChIInChI=1S/C60H34F2N4O2S/c61-40-17-28-52-50(33-40)51-34-41(62)18-29-53(51)66(52)44-23-13-37(14-24-44)45-27-30-54(60-59(45)63-69-64-60)65(42-19-9-35(10-20-42)38-15-25-48-46-5-1-3-7-55(46)67-57(48)31-38)43-21-11-36(12-22-43)39-16-26-49-47-6-2-4-8-56(47)68-58(49)32-39/h1-34H
InChIKeyZZIXVNJQXWSLGY-UHFFFAOYSA-N
XLogP17.34
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.02
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine (CID 146251075) is N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3)c3nsnc23)cc1.
What is the InChIKey of N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is ZZIXVNJQXWSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34F2N4O2S/c61-40-17-28-52-50(33-40)51-34-41(62)18-29-53(51)66(52)44-23-13-37(14-24-44)45-27-30-54(60-59(45)63-69-64-60)65(42-19-9-35(10-20-42)38-15-25-48-46-5-1-3-7-55(46)67-57(48)31-38)43-21-11-36(12-22-43)39-16-26-49-47-6-2-4-8-56(47)68-58(49)32-39/h1-34H.
What are the key properties of N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine?
N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 913.02 g/mol, XLogP of 17.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-dibenzofuran-3-ylphenyl)-7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146251075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).