4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline

C60H41NS — CID 58340488

IUPAC4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-30-36-50(37-31-44)61(51-38-32-45(33-39-51)43-20-8-2-9-21-43)52-40-34-48(35-41-52)55-53-28-16-17-29-54(53)58-57(47-24-12-4-13-25-47)59(49-26-14-5-15-27-49)62-60(58)56(55)46-22-10-3-11-23-46/h1-41H
InChIKeyJVUVWKNFBKNNNP-UHFFFAOYSA-N
MW808.06 g/mol
LogP17.53
Rot. Bonds9

About 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline

4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline (PubChem CID 58340488) has the molecular formula C60H41NS and a molecular weight of 808.06 g/mol. Its IUPAC name is 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline.

Molecular Properties

Compound Name4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline
PubChem CID58340488
Molecular FormulaC60H41NS
Molecular Weight808.06 g/mol
Exact Mass807.30
IUPAC Name4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-30-36-50(37-31-44)61(51-38-32-45(33-39-51)43-20-8-2-9-21-43)52-40-34-48(35-41-52)55-53-28-16-17-29-54(53)58-57(47-24-12-4-13-25-47)59(49-26-14-5-15-27-49)62-60(58)56(55)46-22-10-3-11-23-46/h1-41H
InChIKeyJVUVWKNFBKNNNP-UHFFFAOYSA-N
XLogP17.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.06
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
CID 58340493
N,N-diphenyl-4-(3,4,5-triphenylthiophen-2-yl)aniline
CID 14876632
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
N-dibenzofuran-3-yl-N-[4-(2,3-diphenylphenanthro[10,9-b]thiophen-9-yl)phenyl]dibenzofuran-3-amine
CID 155105669
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
N-dibenzofuran-3-yl-N-[4-(2,3-diphenylphenanthro[9,10-b]thiophen-5-yl)phenyl]dibenzofuran-3-amine
CID 155105718
N-phenyl-N-[4-(3-phenylphenanthro[9,10-b]thiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 155105438
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
N-[4-(9,10-diphenylphenanthren-1-yl)phenyl]-N-[4-(2,3-diphenylphenyl)phenyl]-3-phenylaniline
CID 169064542
N,N-diphenyl-4-[2-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]ethenyl]aniline
CID 76823027
4-[5-(4-bromophenyl)-3,4-diphenylthiophen-2-yl]-N,N-diphenylaniline
CID 139970614
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline?
The IUPAC name of 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline (CID 58340488) is 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline.
What is the SMILES notation for 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline?
The canonical SMILES for 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5sc(-c6ccccc6)c(-c6ccccc6)c5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline?
The InChIKey is JVUVWKNFBKNNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-30-36-50(37-31-44)61(51-38-32-45(33-39-51)43-20-8-2-9-21-43)52-40-34-48(35-41-52)55-53-28-16-17-29-54(53)58-57(47-24-12-4-13-25-47)59(49-26-14-5-15-27-49)62-60(58)56(55)46-22-10-3-11-23-46/h1-41H.
What are the key properties of 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline?
4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline has a molecular weight of 808.06 g/mol, XLogP of 17.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline is sourced from PubChem (CID 58340488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).