7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine

C73H67NO2S — CID 59972652

IUPAC7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine
SMILESCC(C)(c1ccccc1)c1cccc(C(c2cccc(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4cccc(C(C)(C)c5ccccc5)c4)c4cccc(C(C)(C)c5ccccc5)c4)ccc2-3)c1
InChIInChI=1S/C73H67NO2S/c1-70(2,54-27-13-9-14-28-54)58-35-21-25-51(45-58)69(52-26-22-36-59(46-52)71(3,4)55-29-15-10-16-30-55)53-41-43-65-66-44-42-64(50-68(66)77(75,76)67(65)47-53)74(62-39-23-37-60(48-62)72(5,6)56-31-17-11-18-32-56)63-40-24-38-61(49-63)73(7,8)57-33-19-12-20-34-57/h9-50,69H,1-8H3
InChIKeyKGDZBRISOPLWIS-UHFFFAOYSA-N
MW1022.41 g/mol
LogP18.45
Rot. Bonds14

About 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine

7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 59972652) has the molecular formula C73H67NO2S and a molecular weight of 1022.41 g/mol. Its IUPAC name is 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound Name7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID59972652
Molecular FormulaC73H67NO2S
Molecular Weight1022.41 g/mol
Exact Mass1021.49
IUPAC Name7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine
SMILESCC(C)(c1ccccc1)c1cccc(C(c2cccc(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4cccc(C(C)(C)c5ccccc5)c4)c4cccc(C(C)(C)c5ccccc5)c4)ccc2-3)c1
InChIInChI=1S/C73H67NO2S/c1-70(2,54-27-13-9-14-28-54)58-35-21-25-51(45-58)69(52-26-22-36-59(46-52)71(3,4)55-29-15-10-16-30-55)53-41-43-65-66-44-42-64(50-68(66)77(75,76)67(65)47-53)74(62-39-23-37-60(48-62)72(5,6)56-31-17-11-18-32-56)63-40-24-38-61(49-63)73(7,8)57-33-19-12-20-34-57/h9-50,69H,1-8H3
InChIKeyKGDZBRISOPLWIS-UHFFFAOYSA-N
XLogP18.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.41
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
CID 153472839
N,N-diphenyl-3-[2-[3-(N-phenylanilino)phenyl]propan-2-yl]aniline
CID 122463724
N-[3-[2-[4-[2-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 143493158
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(3-methylphenyl)-phenylmethyl]phenyl]phenyl]aniline
CID 58059868
3,7-bis(2-phenylpropan-2-yl)-10-propan-2-ylphenothiazine 5,5-dioxide
CID 167473203
4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 90071775
3-N-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 143296048
9,9-dimethyl-N-phenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]fluoren-2-amine
CID 168810581
N-[4-[bis[4-(N-(3-methoxyphenyl)anilino)phenyl]methyl]phenyl]-3-methoxy-N-phenylaniline
CID 58939356
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
4-(4-benzhydrylphenyl)-N,N-diphenylaniline
CID 58782687
N,N-diphenyl-4-[4-[phenyl-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]methyl]phenyl]aniline
CID 118359961

Frequently Asked Questions

What is the IUPAC name of 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine (CID 59972652) is 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine is CC(C)(c1ccccc1)c1cccc(C(c2cccc(C(C)(C)c3ccccc3)c2)c2ccc3c(c2)S(=O)(=O)c2cc(N(c4cccc(C(C)(C)c5ccccc5)c4)c4cccc(C(C)(C)c5ccccc5)c4)ccc2-3)c1.
What is the InChIKey of 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is KGDZBRISOPLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H67NO2S/c1-70(2,54-27-13-9-14-28-54)58-35-21-25-51(45-58)69(52-26-22-36-59(46-52)71(3,4)55-29-15-10-16-30-55)53-41-43-65-66-44-42-64(50-68(66)77(75,76)67(65)47-53)74(62-39-23-37-60(48-62)72(5,6)56-31-17-11-18-32-56)63-40-24-38-61(49-63)73(7,8)57-33-19-12-20-34-57/h9-50,69H,1-8H3.
What are the key properties of 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine?
7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 1022.41 g/mol, XLogP of 18.45, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis[3-(2-phenylpropan-2-yl)phenyl]methyl]-5,5-dioxo-N,N-bis[3-(2-phenylpropan-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 59972652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).