3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine

C65H40N2S2 — CID 167230322

IUPAC3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
SMILESc1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2sc2cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)ccc23)cc1
InChIInChI=1S/C65H40N2S2/c1-2-19-42(20-3-1)67(58-32-16-30-56-63(58)52-25-8-12-29-55(52)65(56)53-27-10-6-22-46(53)47-23-7-11-28-54(47)65)59-33-15-26-51-50-38-36-44(40-62(50)69-64(51)59)66(57-31-14-18-41-17-4-5-21-45(41)57)43-35-37-49-48-24-9-13-34-60(48)68-61(49)39-43/h1-40H
InChIKeyAXCFWVREZJRQCU-UHFFFAOYSA-N
MW913.18 g/mol
LogP18.86
Rot. Bonds6

About 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine

3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine (PubChem CID 167230322) has the molecular formula C65H40N2S2 and a molecular weight of 913.18 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
PubChem CID167230322
Molecular FormulaC65H40N2S2
Molecular Weight913.18 g/mol
Exact Mass912.26
IUPAC Name3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
SMILESc1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2sc2cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)ccc23)cc1
InChIInChI=1S/C65H40N2S2/c1-2-19-42(20-3-1)67(58-32-16-30-56-63(58)52-25-8-12-29-55(52)65(56)53-27-10-6-22-46(53)47-23-7-11-28-54(47)65)59-33-15-26-51-50-38-36-44(40-62(50)69-64(51)59)66(57-31-14-18-41-17-4-5-21-45(41)57)43-35-37-49-48-24-9-13-34-60(48)68-61(49)39-43/h1-40H
InChIKeyAXCFWVREZJRQCU-UHFFFAOYSA-N
XLogP18.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.18
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
N-dibenzothiophen-3-yl-N-(9,9-diphenylfluoren-4-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121395
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
4-N'-dibenzothiophen-4-yl-4-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',6-diamine
CID 168775342
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
N-naphthalen-1-yl-N-(5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 168811954
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-phenyldibenzothiophen-3-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 159294805
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 121381523
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
CID 167178046
N-(2-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544718

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine?
The IUPAC name of 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine (CID 167230322) is 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine?
The canonical SMILES for 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine is c1ccc(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c2sc2cc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)ccc23)cc1.
What is the InChIKey of 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine?
The InChIKey is AXCFWVREZJRQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2S2/c1-2-19-42(20-3-1)67(58-32-16-30-56-63(58)52-25-8-12-29-55(52)65(56)53-27-10-6-22-46(53)47-23-7-11-28-54(47)65)59-33-15-26-51-50-38-36-44(40-62(50)69-64(51)59)66(57-31-14-18-41-17-4-5-21-45(41)57)43-35-37-49-48-24-9-13-34-60(48)68-61(49)39-43/h1-40H.
What are the key properties of 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine?
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine has a molecular weight of 913.18 g/mol, XLogP of 18.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine is sourced from PubChem (CID 167230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).