5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

C73H48N2S — CID 134471524

IUPAC5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cc2)cc1
InChIInChI=1S/C73H48N2S/c1-4-19-49(20-5-1)50-35-38-57(39-36-50)74(55-23-6-2-7-24-55)59-44-54(52-22-18-21-51(43-52)53-37-42-72-66(46-53)65-30-13-17-34-71(65)76-72)45-60(47-59)75(56-25-8-3-9-26-56)58-40-41-64-63-29-12-16-33-69(63)73(70(64)48-58)67-31-14-10-27-61(67)62-28-11-15-32-68(62)73/h1-48H
InChIKeyJQLCMAOEUCQMEH-UHFFFAOYSA-N
MW985.27 g/mol
LogP20.34
Rot. Bonds9

About 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (PubChem CID 134471524) has the molecular formula C73H48N2S and a molecular weight of 985.27 g/mol. Its IUPAC name is 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
PubChem CID134471524
Molecular FormulaC73H48N2S
Molecular Weight985.27 g/mol
Exact Mass984.35
IUPAC Name5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cc2)cc1
InChIInChI=1S/C73H48N2S/c1-4-19-49(20-5-1)50-35-38-57(39-36-50)74(55-23-6-2-7-24-55)59-44-54(52-22-18-21-51(43-52)53-37-42-72-66(46-53)65-30-13-17-34-71(65)76-72)45-60(47-59)75(56-25-8-3-9-26-56)58-40-41-64-63-29-12-16-33-69(63)73(70(64)48-58)67-31-14-10-27-61(67)62-28-11-15-32-68(62)73/h1-48H
InChIKeyJQLCMAOEUCQMEH-UHFFFAOYSA-N
XLogP20.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.27
LogP ≤ 520.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-(3-dibenzothiophen-2-ylphenyl)-10-phenyl-N-(4-phenylphenyl)spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240364
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766908
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 121381508
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[2'-(N-(4-phenylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]benzene-1,3-diamine
CID 121361274
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 168767225
N-(2-dibenzothiophen-2-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 118298589
N-(3-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-9-methyl-9-phenylfluoren-2-amine
CID 171453606
N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3'-phenyl-9,9'-spirobi[fluorene]-2'-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-3,9,9-triphenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-3'-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 158679524

Frequently Asked Questions

What is the IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (CID 134471524) is 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cc2)cc1.
What is the InChIKey of 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
The InChIKey is JQLCMAOEUCQMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H48N2S/c1-4-19-49(20-5-1)50-35-38-57(39-36-50)74(55-23-6-2-7-24-55)59-44-54(52-22-18-21-51(43-52)53-37-42-72-66(46-53)65-30-13-17-34-71(65)76-72)45-60(47-59)75(56-25-8-3-9-26-56)58-40-41-64-63-29-12-16-33-69(63)73(70(64)48-58)67-31-14-10-27-61(67)62-28-11-15-32-68(62)73/h1-48H.
What are the key properties of 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?
5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine has a molecular weight of 985.27 g/mol, XLogP of 20.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-dibenzothiophen-2-ylphenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 134471524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).