3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline

C34H31NS — CID 164934550

IUPAC3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline
SMILESc1cc(Nc2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C34H31NS/c1-2-7-32-30(6-1)31-17-26(10-13-33(31)36-32)25-8-11-28(12-9-25)35-29-5-3-4-27(18-29)34-19-22-14-23(20-34)16-24(15-22)21-34/h1-13,17-18,22-24,35H,14-16,19-21H2
InChIKeyJZJXZPRGYMWCFZ-UHFFFAOYSA-N
MW485.70 g/mol
LogP9.93
Rot. Bonds4

About 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline

3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline (PubChem CID 164934550) has the molecular formula C34H31NS and a molecular weight of 485.70 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline
PubChem CID164934550
Molecular FormulaC34H31NS
Molecular Weight485.70 g/mol
Exact Mass485.22
IUPAC Name3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline
SMILESc1cc(Nc2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C34H31NS/c1-2-7-32-30(6-1)31-17-26(10-13-33(31)36-32)25-8-11-28(12-9-25)35-29-5-3-4-27(18-29)34-19-22-14-23(20-34)16-24(15-22)21-34/h1-13,17-18,22-24,35H,14-16,19-21H2
InChIKeyJZJXZPRGYMWCFZ-UHFFFAOYSA-N
XLogP9.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9H-carbazol-3-yl)-N-(4-dibenzothiophen-2-ylphenyl)aniline
CID 145299761
3-N-dibenzothiophen-2-yl-1-N,5-diphenylbenzene-1,3-diamine
CID 139380088
N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164973575
N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
3-dibenzothiophen-1-yl-N-phenylaniline;3-dibenzothiophen-2-yl-N-phenylaniline;4-dibenzothiophen-4-yl-N-phenylaniline;3-(3-dibenzothiophen-1-ylphenyl)-N-phenylaniline
CID 167592386
N-phenyl-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-3-amine
CID 131980060
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
N-(4-cyclohexylphenyl)dibenzothiophen-2-amine
CID 174329595
2-(4-iodophenyl)dibenzothiophene
CID 118465203
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
4-dibenzothiophen-2-yl-N-phenylnaphthalen-1-amine
CID 164934429

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The IUPAC name of 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline (CID 164934550) is 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline.
What is the SMILES notation for 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The canonical SMILES for 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline is c1cc(Nc2ccc(-c3ccc4sc5ccccc5c4c3)cc2)cc(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline?
The InChIKey is JZJXZPRGYMWCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NS/c1-2-7-32-30(6-1)31-17-26(10-13-33(31)36-32)25-8-11-28(12-9-25)35-29-5-3-4-27(18-29)34-19-22-14-23(20-34)16-24(15-22)21-34/h1-13,17-18,22-24,35H,14-16,19-21H2.
What are the key properties of 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline?
3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline has a molecular weight of 485.70 g/mol, XLogP of 9.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(4-dibenzothiophen-2-ylphenyl)aniline is sourced from PubChem (CID 164934550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).