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

C60H41NS — CID 58340493

IUPACN,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5sc6c(-c7ccccc7)c(-c7ccccc7)c7ccccc7c6c5-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-34-38-51(39-35-44)61(50-26-14-5-15-27-50)52-40-36-45(37-41-52)43-30-32-49(33-31-43)59-57(48-24-12-4-13-25-48)58-54-29-17-16-28-53(54)55(46-20-8-2-9-21-46)56(60(58)62-59)47-22-10-3-11-23-47/h1-41H
InChIKeyPHJWSRXMSAKNLC-UHFFFAOYSA-N
MW808.06 g/mol
LogP17.53
Rot. Bonds9

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

N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline (PubChem CID 58340493) has the molecular formula C60H41NS and a molecular weight of 808.06 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
PubChem CID58340493
Molecular FormulaC60H41NS
Molecular Weight808.06 g/mol
Exact Mass807.30
IUPAC NameN,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5sc6c(-c7ccccc7)c(-c7ccccc7)c7ccccc7c6c5-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-34-38-51(39-35-44)61(50-26-14-5-15-27-50)52-40-36-45(37-41-52)43-30-32-49(33-31-43)59-57(48-24-12-4-13-25-48)58-54-29-17-16-28-53(54)55(46-20-8-2-9-21-46)56(60(58)62-59)47-22-10-3-11-23-47/h1-41H
InChIKeyPHJWSRXMSAKNLC-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

4-phenyl-N-(4-phenylphenyl)-N-[4-(1,2,4-triphenylbenzo[e][1]benzothiol-5-yl)phenyl]aniline
CID 58340488
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
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
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-dibenzofuran-3-yl-N-[4-(2,3-diphenylphenanthro[10,9-b]thiophen-9-yl)phenyl]dibenzofuran-3-amine
CID 155105669
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
N-dibenzofuran-3-yl-N-[4-(2,3-diphenylphenanthro[9,10-b]thiophen-5-yl)phenyl]dibenzofuran-3-amine
CID 155105718
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 N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline (CID 58340493) is N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5sc6c(-c7ccccc7)c(-c7ccccc7)c7ccccc7c6c5-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline?
The InChIKey is PHJWSRXMSAKNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41NS/c1-6-18-42(19-7-1)44-34-38-51(39-35-44)61(50-26-14-5-15-27-50)52-40-36-45(37-41-52)43-30-32-49(33-31-43)59-57(48-24-12-4-13-25-48)58-54-29-17-16-28-53(54)55(46-20-8-2-9-21-46)56(60(58)62-59)47-22-10-3-11-23-47/h1-41H.
What are the key properties of N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline?
N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]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 N,4-diphenyl-N-[4-[4-(1,4,5-triphenylbenzo[e][1]benzothiol-2-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 58340493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).