4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile

C66H38N4S2 — CID 140882488

IUPAC4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccc6sc7ccccc7c6c5)c5ccc(C#N)cc5-c5ccccc5)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C66H38N4S2/c1-68-46-25-33-60(54(37-46)43-14-6-3-7-15-43)70(48-27-35-64-56(39-48)50-17-9-11-19-62(50)72-64)58-32-24-45-21-28-51-57(31-23-44-22-29-52(58)66(45)65(44)51)69(47-26-34-63-55(38-47)49-16-8-10-18-61(49)71-63)59-30-20-41(40-67)36-53(59)42-12-4-2-5-13-42/h2-39H
InChIKeyWLMWXDVLXNMYBE-UHFFFAOYSA-N
MW951.19 g/mol
LogP20.02
Rot. Bonds8

About 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile

4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile (PubChem CID 140882488) has the molecular formula C66H38N4S2 and a molecular weight of 951.19 g/mol. Its IUPAC name is 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile.

Molecular Properties

Compound Name4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile
PubChem CID140882488
Molecular FormulaC66H38N4S2
Molecular Weight951.19 g/mol
Exact Mass950.25
IUPAC Name4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccc6sc7ccccc7c6c5)c5ccc(C#N)cc5-c5ccccc5)ccc5ccc2c3c54)c(-c2ccccc2)c1
InChIInChI=1S/C66H38N4S2/c1-68-46-25-33-60(54(37-46)43-14-6-3-7-15-43)70(48-27-35-64-56(39-48)50-17-9-11-19-62(50)72-64)58-32-24-45-21-28-51-57(31-23-44-22-29-52(58)66(45)65(44)51)69(47-26-34-63-55(38-47)49-16-8-10-18-61(49)71-63)59-30-20-41(40-67)36-53(59)42-12-4-2-5-13-42/h2-39H
InChIKeyWLMWXDVLXNMYBE-UHFFFAOYSA-N
XLogP20.02
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.19
LogP ≤ 520.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
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
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
1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;4-(N-[6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile
CID 160735260
4-[[7-[4-(1,3-benzothiazol-2-yl)-N-(4-isocyanophenyl)anilino]phenanthren-2-yl]-dibenzothiophen-2-ylamino]benzonitrile
CID 171736392
3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
CID 159953318
N-dibenzothiophen-2-yl-N-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 155122836
4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286
N-[4-(3,4-diphenylphenyl)-2-phenylphenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155122803
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
3-[5-isocyano-2-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)benzonitrile
CID 58947599

Frequently Asked Questions

What is the IUPAC name of 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile?
The IUPAC name of 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile (CID 140882488) is 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile.
What is the SMILES notation for 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile?
The canonical SMILES for 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile is [C-]#[N+]c1ccc(N(c2ccc3sc4ccccc4c3c2)c2ccc3ccc4c(N(c5ccc6sc7ccccc7c6c5)c5ccc(C#N)cc5-c5ccccc5)ccc5ccc2c3c54)c(-c2ccccc2)c1.
What is the InChIKey of 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile?
The InChIKey is WLMWXDVLXNMYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N4S2/c1-68-46-25-33-60(54(37-46)43-14-6-3-7-15-43)70(48-27-35-64-56(39-48)50-17-9-11-19-62(50)72-64)58-32-24-45-21-28-51-57(31-23-44-22-29-52(58)66(45)65(44)51)69(47-26-34-63-55(38-47)49-16-8-10-18-61(49)71-63)59-30-20-41(40-67)36-53(59)42-12-4-2-5-13-42/h2-39H.
What are the key properties of 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile?
4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile has a molecular weight of 951.19 g/mol, XLogP of 20.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dibenzothiophen-2-yl-[6-(N-dibenzothiophen-2-yl-4-isocyano-2-phenylanilino)pyren-1-yl]amino]-3-phenylbenzonitrile is sourced from PubChem (CID 140882488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).