N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine

C88H56N2S2 — CID 118012272

IUPACN-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(-c7ccc(N(c8ccc9sc%10ccccc%10c9c8)c8ccc(-c9ccccc9)cc8-c8ccccc8)cc7)ccc7ccc4c5c76)cc3)c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C88H56N2S2/c1-5-17-57(18-6-1)65-37-49-81(77(53-65)59-21-9-3-10-22-59)89(69-43-51-85-79(55-69)73-25-13-15-27-83(73)91-85)67-39-29-61(30-40-67)71-45-33-63-36-48-76-72(46-34-64-35-47-75(71)87(63)88(64)76)62-31-41-68(42-32-62)90(70-44-52-86-80(56-70)74-26-14-16-28-84(74)92-86)82-50-38-66(58-19-7-2-8-20-58)54-78(82)60-23-11-4-12-24-60/h1-56H
InChIKeyCICKJSWPGAZGHH-UHFFFAOYSA-N
MW1205.56 g/mol
LogP26.26
Rot. Bonds12

About N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine

N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine (PubChem CID 118012272) has the molecular formula C88H56N2S2 and a molecular weight of 1205.56 g/mol. Its IUPAC name is N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
PubChem CID118012272
Molecular FormulaC88H56N2S2
Molecular Weight1205.56 g/mol
Exact Mass1204.39
IUPAC NameN-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(-c7ccc(N(c8ccc9sc%10ccccc%10c9c8)c8ccc(-c9ccccc9)cc8-c8ccccc8)cc7)ccc7ccc4c5c76)cc3)c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C88H56N2S2/c1-5-17-57(18-6-1)65-37-49-81(77(53-65)59-21-9-3-10-22-59)89(69-43-51-85-79(55-69)73-25-13-15-27-83(73)91-85)67-39-29-61(30-40-67)71-45-33-63-36-48-76-72(46-34-64-35-47-75(71)87(63)88(64)76)62-31-41-68(42-32-62)90(70-44-52-86-80(56-70)74-26-14-16-28-84(74)92-86)82-50-38-66(58-19-7-2-8-20-58)54-78(82)60-23-11-4-12-24-60/h1-56H
InChIKeyCICKJSWPGAZGHH-UHFFFAOYSA-N
XLogP26.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.56
LogP ≤ 526.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-diphenylphenyl)-2-phenylphenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155122803
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 165046461
N-dibenzothiophen-2-yl-N-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 155122836
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502933
N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-phenyldibenzothiophen-3-amine
CID 129085320
N-(4-dibenzothiophen-4-ylphenyl)-N-(2,4-diphenylphenyl)triphenylen-2-amine
CID 118214636
N-[6-[4-(N-(2,4-diphenylphenyl)-4-phenylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-2-amine
CID 118012585

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine (CID 118012272) is N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccc6c(-c7ccc(N(c8ccc9sc%10ccccc%10c9c8)c8ccc(-c9ccccc9)cc8-c8ccccc8)cc7)ccc7ccc4c5c76)cc3)c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine?
The InChIKey is CICKJSWPGAZGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N2S2/c1-5-17-57(18-6-1)65-37-49-81(77(53-65)59-21-9-3-10-22-59)89(69-43-51-85-79(55-69)73-25-13-15-27-83(73)91-85)67-39-29-61(30-40-67)71-45-33-63-36-48-76-72(46-34-64-35-47-75(71)87(63)88(64)76)62-31-41-68(42-32-62)90(70-44-52-86-80(56-70)74-26-14-16-28-84(74)92-86)82-50-38-66(58-19-7-2-8-20-58)54-78(82)60-23-11-4-12-24-60/h1-56H.
What are the key properties of N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine?
N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine has a molecular weight of 1205.56 g/mol, XLogP of 26.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 118012272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).