N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

C52H44N2S — CID 155421602

IUPACN-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3)cc2)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C52H44N2S/c1-3-9-42(10-4-1)53(46-25-19-41(20-26-46)52-33-36-29-37(34-52)31-38(30-36)35-52)44-21-15-39(16-22-44)40-17-23-45(24-18-40)54(43-11-5-2-6-12-43)47-27-28-49-48-13-7-8-14-50(48)55-51(49)32-47/h1-28,32,36-38H,29-31,33-35H2
InChIKeyHEPVFCSAAKNTIZ-UHFFFAOYSA-N
MW729.00 g/mol
LogP15.13
Rot. Bonds8

About N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine

N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 155421602) has the molecular formula C52H44N2S and a molecular weight of 729.00 g/mol. Its IUPAC name is N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
PubChem CID155421602
Molecular FormulaC52H44N2S
Molecular Weight729.00 g/mol
Exact Mass728.32
IUPAC NameN-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3)cc2)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C52H44N2S/c1-3-9-42(10-4-1)53(46-25-19-41(20-26-46)52-33-36-29-37(34-52)31-38(30-36)35-52)44-21-15-39(16-22-44)40-17-23-45(24-18-40)54(43-11-5-2-6-12-43)47-27-28-49-48-13-7-8-14-50(48)55-51(49)32-47/h1-28,32,36-38H,29-31,33-35H2
InChIKeyHEPVFCSAAKNTIZ-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 ≤ 500729.00
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
N-[4-(1-adamantyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 169028373
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404125
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,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
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421754
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
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-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
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 N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine (CID 155421602) is N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)cc3)cc2)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is HEPVFCSAAKNTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2S/c1-3-9-42(10-4-1)53(46-25-19-41(20-26-46)52-33-36-29-37(34-52)31-38(30-36)35-52)44-21-15-39(16-22-44)40-17-23-45(24-18-40)54(43-11-5-2-6-12-43)47-27-28-49-48-13-7-8-14-50(48)55-51(49)32-47/h1-28,32,36-38H,29-31,33-35H2.
What are the key properties of N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine?
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 729.00 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 N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 155421602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).