N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline

C62H52N2S2 — CID 155119360

IUPACN,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline
SMILESCS(C)(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(S(C)(C)C)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43
InChIInChI=1S/C62H52N2S2/c1-65(2,3)59-43-47(33-27-45-29-35-53(36-30-45)63(49-19-11-7-12-20-49)50-21-13-8-14-22-50)55-40-42-58-60(66(4,5)6)44-48(56-39-41-57(59)61(55)62(56)58)34-28-46-31-37-54(38-32-46)64(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-26,29-32,35-44H,1-6H3
InChIKeyCBFCUMWULZHAAK-UHFFFAOYSA-N
MW889.25 g/mol
LogP16.43
Rot. Bonds8

About N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline

N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline (PubChem CID 155119360) has the molecular formula C62H52N2S2 and a molecular weight of 889.25 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline
PubChem CID155119360
Molecular FormulaC62H52N2S2
Molecular Weight889.25 g/mol
Exact Mass888.36
IUPAC NameN,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline
SMILESCS(C)(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(S(C)(C)C)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43
InChIInChI=1S/C62H52N2S2/c1-65(2,3)59-43-47(33-27-45-29-35-53(36-30-45)63(49-19-11-7-12-20-49)50-21-13-8-14-22-50)55-40-42-58-60(66(4,5)6)44-48(56-39-41-57(59)61(55)62(56)58)34-28-46-31-37-54(38-32-46)64(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-26,29-32,35-44H,1-6H3
InChIKeyCBFCUMWULZHAAK-UHFFFAOYSA-N
XLogP16.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.25
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine
CID 155119226
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine
CID 157459476
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177
3-methoxy-N-[4-[2-[4-(3-methoxy-N-(3-methoxyphenyl)anilino)phenyl]ethynyl]phenyl]-N-(3-methoxyphenyl)aniline
CID 18996817
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
N,N-diphenyl-4-[2-[8-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline;4-[2-[8-[2-(4-isocyanophenyl)ethynyl]-3,6-bis(2-phenylphenyl)pyren-1-yl]ethynyl]benzonitrile;methane
CID 158468323
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
CID 162049855
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867
N,N-diethyl-4-(2-naphthalen-1-ylethynyl)aniline
CID 118606008
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline?
The IUPAC name of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline (CID 155119360) is N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline is CS(C)(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(S(C)(C)C)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43.
What is the InChIKey of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline?
The InChIKey is CBFCUMWULZHAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52N2S2/c1-65(2,3)59-43-47(33-27-45-29-35-53(36-30-45)63(49-19-11-7-12-20-49)50-21-13-8-14-22-50)55-40-42-58-60(66(4,5)6)44-48(56-39-41-57(59)61(55)62(56)58)34-28-46-31-37-54(38-32-46)64(51-23-15-9-16-24-51)52-25-17-10-18-26-52/h7-26,29-32,35-44H,1-6H3.
What are the key properties of N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline?
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline has a molecular weight of 889.25 g/mol, XLogP of 16.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(trimethyl-λ4-sulfanyl)pyren-1-yl]ethynyl]aniline is sourced from PubChem (CID 155119360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).