7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine

C96H66N4OS3 — CID 160665124

IUPAC7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1.c1ccc(Oc2cccc(N(c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C48H32N2OS2.C48H34N2S/c1-4-13-33(14-5-1)49(34-15-6-2-7-16-34)36-24-28-47-44(30-36)42-26-23-38(32-48(42)53-47)50(35-17-12-20-40(29-35)51-39-18-8-3-9-19-39)37-25-27-46-43(31-37)41-21-10-11-22-45(41)52-46;1-5-13-35(14-6-1)37-21-25-41(26-22-37)50(42-27-23-38(24-28-42)36-15-7-2-8-16-36)44-29-31-45-46-33-43(30-32-47(46)51-48(45)34-44)49(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H;1-34H
InChIKeyRMEPRYGVNQDYKJ-UHFFFAOYSA-N
MW1387.81 g/mol
LogP29.48
Rot. Bonds16

About 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine

7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 160665124) has the molecular formula C96H66N4OS3 and a molecular weight of 1387.81 g/mol. Its IUPAC name is 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID160665124
Molecular FormulaC96H66N4OS3
Molecular Weight1387.81 g/mol
Exact Mass1386.44
IUPAC Name7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1.c1ccc(Oc2cccc(N(c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)c3ccc4sc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C48H32N2OS2.C48H34N2S/c1-4-13-33(14-5-1)49(34-15-6-2-7-16-34)36-24-28-47-44(30-36)42-26-23-38(32-48(42)53-47)50(35-17-12-20-40(29-35)51-39-18-8-3-9-19-39)37-25-27-46-43(31-37)41-21-10-11-22-45(41)52-46;1-5-13-35(14-6-1)37-21-25-41(26-22-37)50(42-27-23-38(24-28-42)36-15-7-2-8-16-36)44-29-31-45-46-33-43(30-32-47(46)51-48(45)34-44)49(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H;1-34H
InChIKeyRMEPRYGVNQDYKJ-UHFFFAOYSA-N
XLogP29.48
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.81
LogP ≤ 529.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine with MolForge

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Related Compounds

7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161272651
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151

Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 160665124) is 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1.c1ccc(Oc2cccc(N(c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)c3ccc4sc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is RMEPRYGVNQDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2OS2.C48H34N2S/c1-4-13-33(14-5-1)49(34-15-6-2-7-16-34)36-24-28-47-44(30-36)42-26-23-38(32-48(42)53-47)50(35-17-12-20-40(29-35)51-39-18-8-3-9-19-39)37-25-27-46-43(31-37)41-21-10-11-22-45(41)52-46;1-5-13-35(14-6-1)37-21-25-41(26-22-37)50(42-27-23-38(24-28-42)36-15-7-2-8-16-36)44-29-31-45-46-33-43(30-32-47(46)51-48(45)34-44)49(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H;1-34H.
What are the key properties of 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine?
7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 1387.81 g/mol, XLogP of 29.48, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 160665124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).