3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

C72H47N3OS2 — CID 118605136

IUPAC3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc(N4c5ccccc5Sc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C72H47N3OS2/c1-3-16-48(17-4-1)50-30-36-53(37-31-50)73(54-38-32-51(33-39-54)49-18-5-2-6-19-49)57-44-58(46-59(45-57)75-65-24-9-13-28-70(65)77-71-29-14-10-25-66(71)75)74(56-42-43-62-61-20-7-11-26-67(61)76-68(62)47-56)55-40-34-52(35-41-55)60-22-15-23-64-63-21-8-12-27-69(63)78-72(60)64/h1-47H
InChIKeyLPHOMMMOTCMKAD-UHFFFAOYSA-N
MW1034.32 g/mol
LogP21.83
Rot. Bonds10

About 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 118605136) has the molecular formula C72H47N3OS2 and a molecular weight of 1034.32 g/mol. Its IUPAC name is 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
PubChem CID118605136
Molecular FormulaC72H47N3OS2
Molecular Weight1034.32 g/mol
Exact Mass1033.32
IUPAC Name3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc(N4c5ccccc5Sc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C72H47N3OS2/c1-3-16-48(17-4-1)50-30-36-53(37-31-50)73(54-38-32-51(33-39-54)49-18-5-2-6-19-49)57-44-58(46-59(45-57)75-65-24-9-13-28-70(65)77-71-29-14-10-25-66(71)75)74(56-42-43-62-61-20-7-11-26-67(61)76-68(62)47-56)55-40-34-52(35-41-55)60-22-15-23-64-63-21-8-12-27-69(63)78-72(60)64/h1-47H
InChIKeyLPHOMMMOTCMKAD-UHFFFAOYSA-N
XLogP21.83
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.32
LogP ≤ 521.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493
N-phenyl-N-[4-[8-(N-[6-[4-(N-phenylanilino)phenyl]dibenzothiophen-2-yl]anilino)dibenzothiophen-4-yl]phenyl]dibenzofuran-3-amine
CID 129194386
N-(3-carbazol-9-yl-5-phenoxazin-10-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)naphthalen-1-amine;N-(4-dibenzofuran-2-ylphenyl)-3,5-di(phenothiazin-10-yl)-N-(4-phenylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-N-[3,5-di(phenoxazin-10-yl)phenyl]naphthalen-1-amine;N-(4-dibenzofuran-4-ylphenyl)-3-phenothiazin-10-yl-5-phenoxazin-10-yl-N-(4-phenylphenyl)aniline
CID 159542465
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
N,N-bis(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine;N,N-bis(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)dibenzofuran-3-amine;N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzofuran-3-amine
CID 165033470
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359
N-(3-dibenzothiophen-4-yl-5-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-yl-5-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-3-amine;N-(3-dibenzothiophen-4-yl-5-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 158454891
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170031800
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428274
N-dibenzofuran-3-yl-10-dibenzothiophen-3-yl-N-phenylphenothiazin-3-amine;10-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-phenylphenothiazin-3-amine;10-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)phenothiazin-3-amine
CID 165027954

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 118605136) is 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc(N4c5ccccc5Sc5ccccc54)c3)cc2)cc1.
What is the InChIKey of 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is LPHOMMMOTCMKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N3OS2/c1-3-16-48(17-4-1)50-30-36-53(37-31-50)73(54-38-32-51(33-39-54)49-18-5-2-6-19-49)57-44-58(46-59(45-57)75-65-24-9-13-28-70(65)77-71-29-14-10-25-66(71)75)74(56-42-43-62-61-20-7-11-26-67(61)76-68(62)47-56)55-40-34-52(35-41-55)60-22-15-23-64-63-21-8-12-27-69(63)78-72(60)64/h1-47H.
What are the key properties of 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1034.32 g/mol, XLogP of 21.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-3-yl-3-N-(4-dibenzothiophen-4-ylphenyl)-5-phenothiazin-10-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 118605136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).