5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine

C52H30F2N2O2S — CID 90263548

IUPAC5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
SMILESFc1ccc(N(c2ccc3sc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H30F2N2O2S/c53-31-19-23-33(24-20-31)55(43-15-7-13-40-37-10-3-5-17-46(37)57-51(40)43)35-27-28-48-42(29-35)50-39-12-2-1-9-36(39)45(30-49(50)59-48)56(34-25-21-32(54)22-26-34)44-16-8-14-41-38-11-4-6-18-47(38)58-52(41)44/h1-30H
InChIKeyDTQPQNDAKMVQQR-UHFFFAOYSA-N
MW784.89 g/mol
LogP16.22
Rot. Bonds6

About 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine

5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine (PubChem CID 90263548) has the molecular formula C52H30F2N2O2S and a molecular weight of 784.89 g/mol. Its IUPAC name is 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine.

Molecular Properties

Compound Name5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
PubChem CID90263548
Molecular FormulaC52H30F2N2O2S
Molecular Weight784.89 g/mol
Exact Mass784.20
IUPAC Name5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine
SMILESFc1ccc(N(c2ccc3sc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C52H30F2N2O2S/c53-31-19-23-33(24-20-31)55(43-15-7-13-40-37-10-3-5-17-46(37)57-51(40)43)35-27-28-48-42(29-35)50-39-12-2-1-9-36(39)45(30-49(50)59-48)56(34-25-21-32(54)22-26-34)44-16-8-14-41-38-11-4-6-18-47(38)58-52(41)44/h1-30H
InChIKeyDTQPQNDAKMVQQR-UHFFFAOYSA-N
XLogP16.22
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.89
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine?
The IUPAC name of 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine (CID 90263548) is 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine.
What is the SMILES notation for 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine?
The canonical SMILES for 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine is Fc1ccc(N(c2ccc3sc4cc(N(c5ccc(F)cc5)c5cccc6c5oc5ccccc56)c5ccccc5c4c3c2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine?
The InChIKey is DTQPQNDAKMVQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30F2N2O2S/c53-31-19-23-33(24-20-31)55(43-15-7-13-40-37-10-3-5-17-46(37)57-51(40)43)35-27-28-48-42(29-35)50-39-12-2-1-9-36(39)45(30-49(50)59-48)56(34-25-21-32(54)22-26-34)44-16-8-14-41-38-11-4-6-18-47(38)58-52(41)44/h1-30H.
What are the key properties of 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine?
5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine has a molecular weight of 784.89 g/mol, XLogP of 16.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,10-N-di(dibenzofuran-4-yl)-5-N,10-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzothiole-5,10-diamine is sourced from PubChem (CID 90263548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).