1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine

C60H46N4 — CID 155119226

IUPAC1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine
SMILESCN(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(N(C)C)c4ccc1c2c34
InChIInChI=1S/C60H46N4/c1-61(2)57-41-45(31-25-43-27-33-51(34-28-43)63(47-17-9-5-10-18-47)48-19-11-6-12-20-48)53-37-38-54-46(42-58(62(3)4)56-40-39-55(57)59(53)60(54)56)32-26-44-29-35-52(36-30-44)64(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-24,27-30,33-42H,1-4H3
InChIKeyAJIQROIYPWBNHX-UHFFFAOYSA-N
MW823.06 g/mol
LogP14.46
Rot. Bonds8

About 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine

1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine (PubChem CID 155119226) has the molecular formula C60H46N4 and a molecular weight of 823.06 g/mol. Its IUPAC name is 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine.

Molecular Properties

Compound Name1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine
PubChem CID155119226
Molecular FormulaC60H46N4
Molecular Weight823.06 g/mol
Exact Mass822.37
IUPAC Name1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine
SMILESCN(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(N(C)C)c4ccc1c2c34
InChIInChI=1S/C60H46N4/c1-61(2)57-41-45(31-25-43-27-33-51(34-28-43)63(47-17-9-5-10-18-47)48-19-11-6-12-20-48)53-37-38-54-46(42-58(62(3)4)56-40-39-55(57)59(53)60(54)56)32-26-44-29-35-52(36-30-44)64(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-24,27-30,33-42H,1-4H3
InChIKeyAJIQROIYPWBNHX-UHFFFAOYSA-N
XLogP14.46
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.06
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
CID 162049855
6-methyl-N,N-diphenyl-3,8-bis(2-phenylethynyl)pyren-1-amine
CID 157459476
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
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
N-methyl-N-phenyl-2-(2-phenylethynyl)aniline
CID 45103375
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
[4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenoxy]boronic acid
CID 152633649
N,N-dimethylaniline;N,N-diphenylaniline
CID 159990775
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
2-methyl-4-[4-(N-phenylanilino)phenyl]but-3-yn-2-ol
CID 141072177

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine?
The IUPAC name of 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine (CID 155119226) is 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine.
What is the SMILES notation for 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine?
The canonical SMILES for 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine is CN(C)c1cc(C#Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(N(C)C)c4ccc1c2c34.
What is the InChIKey of 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine?
The InChIKey is AJIQROIYPWBNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4/c1-61(2)57-41-45(31-25-43-27-33-51(34-28-43)63(47-17-9-5-10-18-47)48-19-11-6-12-20-48)53-37-38-54-46(42-58(62(3)4)56-40-39-55(57)59(53)60(54)56)32-26-44-29-35-52(36-30-44)64(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-24,27-30,33-42H,1-4H3.
What are the key properties of 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine?
1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine has a molecular weight of 823.06 g/mol, XLogP of 14.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,8-N,8-N-tetramethyl-3,6-bis[2-[4-(N-phenylanilino)phenyl]ethynyl]pyrene-1,8-diamine is sourced from PubChem (CID 155119226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).