N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine

C52H38N2S — CID 155396585

IUPACN-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine
SMILESC1=CCC2C(=C1)C=CC=C2N(c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2cccc3c2SC2C=CC=CC32)cc1
InChIInChI=1S/C52H38N2S/c1-2-15-40-35(13-1)14-11-25-47(40)53(39-33-29-37(30-34-39)42-20-12-21-46-45-19-6-10-26-51(45)55-52(42)46)38-31-27-36(28-32-38)41-16-3-7-22-48(41)54-49-23-8-4-17-43(49)44-18-5-9-24-50(44)54/h1-14,16-34,40,45,51H,15H2
InChIKeyVNFJDVXIWZCUCR-UHFFFAOYSA-N
MW722.96 g/mol
LogP13.90
Rot. Bonds6

About N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine

N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine (PubChem CID 155396585) has the molecular formula C52H38N2S and a molecular weight of 722.96 g/mol. Its IUPAC name is N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine
PubChem CID155396585
Molecular FormulaC52H38N2S
Molecular Weight722.96 g/mol
Exact Mass722.28
IUPAC NameN-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine
SMILESC1=CCC2C(=C1)C=CC=C2N(c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2cccc3c2SC2C=CC=CC32)cc1
InChIInChI=1S/C52H38N2S/c1-2-15-40-35(13-1)14-11-25-47(40)53(39-33-29-37(30-34-39)42-20-12-21-46-45-19-6-10-26-51(45)55-52(42)46)38-31-27-36(28-32-38)41-16-3-7-22-48(41)54-49-23-8-4-17-43(49)44-18-5-9-24-50(44)54/h1-14,16-34,40,45,51H,15H2
InChIKeyVNFJDVXIWZCUCR-UHFFFAOYSA-N
XLogP13.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-[3-(5a,9a-dihydrodibenzothiophen-4-yl)-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 67121569
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134380712
2-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole
CID 163965427
12-[3-[2-(3-methyl-2,3-dihydrocarbazol-9-yl)phenyl]phenyl]-6b,10a-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 163782751
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467769
3-[9-[2-(5a,9a-dihydrodibenzothiophen-4-yl)benzimidazol-1-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 145202852
4-(2-carbazol-9-ylphenyl)-N-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
CID 167528490
N,N-bis[4-(2-carbazol-9-ylphenyl)phenyl]-2-phenylaniline
CID 142416181
N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine
CID 168814728
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 162491110
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-4-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 168798366
N,N-bis[4-(2-carbazol-9-ylphenyl)phenyl]-4-naphthalen-2-ylaniline
CID 142416176

Frequently Asked Questions

What is the IUPAC name of N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine?
The IUPAC name of N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine (CID 155396585) is N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine.
What is the SMILES notation for N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine?
The canonical SMILES for N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine is C1=CCC2C(=C1)C=CC=C2N(c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)cc1)c1ccc(-c2cccc3c2SC2C=CC=CC32)cc1.
What is the InChIKey of N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine?
The InChIKey is VNFJDVXIWZCUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2S/c1-2-15-40-35(13-1)14-11-25-47(40)53(39-33-29-37(30-34-39)42-20-12-21-46-45-19-6-10-26-51(45)55-52(42)46)38-31-27-36(28-32-38)41-16-3-7-22-48(41)54-49-23-8-4-17-43(49)44-18-5-9-24-50(44)54/h1-14,16-34,40,45,51H,15H2.
What are the key properties of N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine?
N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine has a molecular weight of 722.96 g/mol, XLogP of 13.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5a,9a-dihydrodibenzothiophen-4-yl)phenyl]-N-[4-(2-carbazol-9-ylphenyl)phenyl]-8,8a-dihydronaphthalen-1-amine is sourced from PubChem (CID 155396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).