N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine

C46H41NS — CID 166506527

IUPACN-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccc(C34CCCC(CCC3)C4)cc2)cc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H41NS/c1-32-29-37(34-11-3-2-4-12-34)19-25-43(32)47(40-24-26-45-42(30-40)41-13-5-6-14-44(41)48-45)39-22-17-36(18-23-39)35-15-20-38(21-16-35)46-27-7-9-33(31-46)10-8-28-46/h2-6,11-26,29-30,33H,7-10,27-28,31H2,1H3
InChIKeyDAHPGFXPSCTVIF-UHFFFAOYSA-N
MW639.91 g/mol
LogP13.78
Rot. Bonds6

About N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine

N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 166506527) has the molecular formula C46H41NS and a molecular weight of 639.91 g/mol. Its IUPAC name is N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID166506527
Molecular FormulaC46H41NS
Molecular Weight639.91 g/mol
Exact Mass639.30
IUPAC NameN-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine
SMILESCc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccc(C34CCCC(CCC3)C4)cc2)cc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H41NS/c1-32-29-37(34-11-3-2-4-12-34)19-25-43(32)47(40-24-26-45-42(30-40)41-13-5-6-14-44(41)48-45)39-22-17-36(18-23-39)35-15-20-38(21-16-35)46-27-7-9-33(31-46)10-8-28-46/h2-6,11-26,29-30,33H,7-10,27-28,31H2,1H3
InChIKeyDAHPGFXPSCTVIF-UHFFFAOYSA-N
XLogP13.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.91
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine with MolForge

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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-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
N-(4-dibenzothiophen-2-ylphenyl)-4-[4-(4-dibenzothiophen-2-yl-N-[2-(4-phenylphenyl)phenyl]anilino)-3-methylphenyl]-2-methyl-N-[2-(4-phenylphenyl)phenyl]aniline
CID 121323011
2-dibenzothiophen-2-yl-N-[4-[4-[N-(2-dibenzothiophen-2-yl-6-methylphenyl)-4-(4-phenylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-6-methyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121323372
1-N-dibenzothiophen-2-yl-1-N-phenyl-3-N-(2-phenylphenyl)-3-N-[4-(7-tricyclo[5.1.1.01,5]nonanyl)phenyl]benzene-1,3-diamine
CID 155421659
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
1-N,4-N-di(dibenzothiophen-2-yl)-2-methyl-4-N-phenyl-1-N-(3-phenylphenyl)benzene-1,4-diamine;(3Z)-penta-1,3-diene;toluene
CID 145169929
4-[4-(4-dibenzothiophen-2-yl-N-(2-dibenzothiophen-2-ylphenyl)anilino)-3-methylphenyl]-N-(2-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-2-methylaniline
CID 121323374
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine (CID 166506527) is N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine is Cc1cc(-c2ccccc2)ccc1N(c1ccc(-c2ccc(C34CCCC(CCC3)C4)cc2)cc1)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is DAHPGFXPSCTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NS/c1-32-29-37(34-11-3-2-4-12-34)19-25-43(32)47(40-24-26-45-42(30-40)41-13-5-6-14-44(41)48-45)39-22-17-36(18-23-39)35-15-20-38(21-16-35)46-27-7-9-33(31-46)10-8-28-46/h2-6,11-26,29-30,33H,7-10,27-28,31H2,1H3.
What are the key properties of N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine?
N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 639.91 g/mol, XLogP of 13.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-bicyclo[3.3.1]nonanyl)phenyl]phenyl]-N-(2-methyl-4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 166506527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).