2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline

C61H44N2S — CID 167196450

IUPAC2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline
SMILESCC1CC=Cc2c1sc1cccc(-n3c4ccccc4c4c(-c5cccc(-c6ccccc6N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)c5)cccc43)c21
InChIInChI=1S/C61H44N2S/c1-41-16-12-26-53-60-57(30-15-31-58(60)64-61(41)53)63-55-28-11-9-24-52(55)59-51(25-14-29-56(59)63)47-22-13-21-46(40-47)50-23-8-10-27-54(50)62(48-36-32-44(33-37-48)42-17-4-2-5-18-42)49-38-34-45(35-39-49)43-19-6-3-7-20-43/h2-15,17-41H,16H2,1H3
InChIKeyMBKBYKXWUPNLHD-UHFFFAOYSA-N
MW837.10 g/mol
LogP17.66
Rot. Bonds8

About 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline

2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline (PubChem CID 167196450) has the molecular formula C61H44N2S and a molecular weight of 837.10 g/mol. Its IUPAC name is 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline
PubChem CID167196450
Molecular FormulaC61H44N2S
Molecular Weight837.10 g/mol
Exact Mass836.32
IUPAC Name2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline
SMILESCC1CC=Cc2c1sc1cccc(-n3c4ccccc4c4c(-c5cccc(-c6ccccc6N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)c5)cccc43)c21
InChIInChI=1S/C61H44N2S/c1-41-16-12-26-53-60-57(30-15-31-58(60)64-61(41)53)63-55-28-11-9-24-52(55)59-51(25-14-29-56(59)63)47-22-13-21-46(40-47)50-23-8-10-27-54(50)62(48-36-32-44(33-37-48)42-17-4-2-5-18-42)49-38-34-45(35-39-49)43-19-6-3-7-20-43/h2-15,17-41H,16H2,1H3
InChIKeyMBKBYKXWUPNLHD-UHFFFAOYSA-N
XLogP17.66
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.10
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(9-dibenzofuran-1-ylcarbazol-4-yl)phenyl]-N-[4-[4-[3-[3-[4-[4-[N-[2-[3-(9-dibenzothiophen-1-ylcarbazol-4-yl)phenyl]phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660251
2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 166659905
N,N-bis(4-phenylphenyl)-2-[3-[9-(4-phenylphenyl)carbazol-4-yl]phenyl]aniline
CID 167196113
N-phenyl-2-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166659568
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-phenyl-2-(3-phenylphenyl)aniline
CID 167322460
N-[3-(9-dibenzothiophen-1-ylcarbazol-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 162175393
N-[2-[3-(9-dibenzothiophen-1-ylcarbazol-2-yl)phenyl]phenyl]-N,2,4-triphenylaniline
CID 118505842
N-[4-[3-carbazol-9-yl-2-(4-phenylphenyl)phenyl]phenyl]-2-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170271851
N-(4-naphthalen-1-ylphenyl)-2-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167196149
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 167322385
9-carbazol-9-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine;prop-1-ene
CID 144687649
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-2-phenylaniline
CID 155396593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline (CID 167196450) is 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline is CC1CC=Cc2c1sc1cccc(-n3c4ccccc4c4c(-c5cccc(-c6ccccc6N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)c5)cccc43)c21.
What is the InChIKey of 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is MBKBYKXWUPNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2S/c1-41-16-12-26-53-60-57(30-15-31-58(60)64-61(41)53)63-55-28-11-9-24-52(55)59-51(25-14-29-56(59)63)47-22-13-21-46(40-47)50-23-8-10-27-54(50)62(48-36-32-44(33-37-48)42-17-4-2-5-18-42)49-38-34-45(35-39-49)43-19-6-3-7-20-43/h2-15,17-41H,16H2,1H3.
What are the key properties of 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline?
2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 837.10 g/mol, XLogP of 17.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(6-methyl-6,7-dihydrodibenzothiophen-1-yl)carbazol-4-yl]phenyl]-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 167196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).