2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

C52H44N2S — CID 164768059

IUPAC2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc34)cc2)cc1
InChIInChI=1S/C52H44N2S/c1-4-10-39(11-5-1)40-16-20-44(21-17-40)54(43-14-8-3-9-15-43)47-24-26-48-49-31-46(25-27-50(49)55-51(48)32-47)53(42-12-6-2-7-13-42)45-22-18-41(19-23-45)52-33-36-28-37(34-52)30-38(29-36)35-52/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeyLCWDDIIDNZCOSS-UHFFFAOYSA-N
MW729.01 g/mol
LogP15.13
Rot. Bonds8

About 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 164768059) has the molecular formula C52H44N2S and a molecular weight of 729.01 g/mol. Its IUPAC name is 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID164768059
Molecular FormulaC52H44N2S
Molecular Weight729.01 g/mol
Exact Mass728.32
IUPAC Name2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc34)cc2)cc1
InChIInChI=1S/C52H44N2S/c1-4-10-39(11-5-1)40-16-20-44(21-17-40)54(43-14-8-3-9-15-43)47-24-26-48-49-31-46(25-27-50(49)55-51(48)32-47)53(42-12-6-2-7-13-42)45-22-18-41(19-23-45)52-33-36-28-37(34-52)30-38(29-36)35-52/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeyLCWDDIIDNZCOSS-UHFFFAOYSA-N
XLogP15.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.01
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine with MolForge

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Related Compounds

N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
2-N,7-N-diphenyl-7-N-(4-phenylphenyl)-2-N-[4-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)phenyl]dibenzothiophene-2,7-diamine
CID 155421994
N-[4-(1-adamantyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 169028373
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine;2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine;2-N-[3-[3-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-2-N,7-N,7-N-triphenylfluorene-2,7-diamine;7-N-[4-(1-adamantyl)phenyl]-3-N,3-N,7-N-triphenyldibenzofuran-3,7-diamine;7-N-[4-(1-adamantyl)phenyl]-3-N,3-N,7-N-triphenyldibenzothiophene-3,7-diamine
CID 164948165
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-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
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
N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine
CID 166506527
3-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]aniline
CID 155421593

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 164768059) is 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc34)cc2)cc1.
What is the InChIKey of 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is LCWDDIIDNZCOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2S/c1-4-10-39(11-5-1)40-16-20-44(21-17-40)54(43-14-8-3-9-15-43)47-24-26-48-49-31-46(25-27-50(49)55-51(48)32-47)53(42-12-6-2-7-13-42)45-22-18-41(19-23-45)52-33-36-28-37(34-52)30-38(29-36)35-52/h1-27,31-32,36-38H,28-30,33-35H2.
What are the key properties of 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 729.01 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 164768059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).