methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

C49H36N2S — CID 159257159

IUPACmethane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESC.c1ccc(-c2ccc(N(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C48H32N2S.CH4/c1-3-12-33(13-4-1)34-22-25-38(26-23-34)49(40-27-28-43-42-19-8-10-21-47(42)51-48(43)32-40)39-17-11-14-35(30-39)36-24-29-46-44(31-36)41-18-7-9-20-45(41)50(46)37-15-5-2-6-16-37;/h1-32H;1H4
InChIKeyKWAUIHYEROBWIS-UHFFFAOYSA-N
MW684.91 g/mol
LogP14.59
Rot. Bonds6

About methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine

methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 159257159) has the molecular formula C49H36N2S and a molecular weight of 684.91 g/mol. Its IUPAC name is methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Namemethane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID159257159
Molecular FormulaC49H36N2S
Molecular Weight684.91 g/mol
Exact Mass684.26
IUPAC Namemethane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESC.c1ccc(-c2ccc(N(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c3ccc4c(c3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C48H32N2S.CH4/c1-3-12-33(13-4-1)34-22-25-38(26-23-34)49(40-27-28-43-42-19-8-10-21-47(42)51-48(43)32-40)39-17-11-14-35(30-39)36-24-29-46-44(31-36)41-18-7-9-20-45(41)50(46)37-15-5-2-6-16-37;/h1-32H;1H4
InChIKeyKWAUIHYEROBWIS-UHFFFAOYSA-N
XLogP14.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158726355
N-[3-(3-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086981
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 155396635
3-N-(8-dibenzothiophen-3-yldibenzothiophen-3-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine;3-N-dibenzothiophen-2-yl-1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]benzene-1,3-diamine;1-N,1-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-3-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-3-N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-yl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 157137830
N-[4-[3-(6,9-diphenylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 118505638
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 158224330
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N,N-diphenyl-8-(9-phenylcarbazol-2-yl)dibenzothiophen-3-amine
CID 145430526
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146578528
N-[3-(4-carbazol-9-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 121329672
1-N-[4-[4-[3-[4-[N-dibenzothiophen-3-yl-3-naphthalen-2-yl-5-(4-phenyl-N-(4-phenylphenyl)anilino)anilino]phenyl]phenyl]phenyl]phenyl]-5-naphthalen-2-yl-3-N-(9-phenylcarbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 146664119

Frequently Asked Questions

What is the IUPAC name of methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 159257159) is methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is C.c1ccc(-c2ccc(N(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c3ccc4c(c3)sc3ccccc34)cc2)cc1.
What is the InChIKey of methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is KWAUIHYEROBWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S.CH4/c1-3-12-33(13-4-1)34-22-25-38(26-23-34)49(40-27-28-43-42-19-8-10-21-47(42)51-48(43)32-40)39-17-11-14-35(30-39)36-24-29-46-44(31-36)41-18-7-9-20-45(41)50(46)37-15-5-2-6-16-37;/h1-32H;1H4.
What are the key properties of methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?
methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 684.91 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 159257159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).