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

C140H92N4 — CID 158468323

IUPACN,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
SMILESC.C.C(#Cc1cc(-c2ccccc2-c2ccccc2)c2ccc3c(-c4ccccc4-c4ccccc4)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1ccc(C#Cc2cc(-c3ccccc3-c3ccccc3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C80H52N2.C58H32N2.2CH4/c1-7-23-59(24-8-1)69-35-19-21-37-73(69)77-55-61(45-39-57-41-47-67(48-42-57)81(63-27-11-3-12-28-63)64-29-13-4-14-30-64)71-51-52-72-62(46-40-58-43-49-68(50-44-58)82(65-31-15-5-16-32-65)66-33-17-6-18-34-66)56-78(76-54-53-75(77)79(71)80(72)76)74-38-22-20-36-70(74)60-25-9-2-10-26-60;1-60-46-30-26-40(27-31-46)25-29-45-37-56(52-19-11-9-17-48(52)43-14-6-3-7-15-43)54-35-34-53-55(51-18-10-8-16-47(51)42-12-4-2-5-13-42)36-44(49-32-33-50(45)58(54)57(49)53)28-24-39-20-22-41(38-59)23-21-39;;/h1-38,41-44,47-56H;2-23,26-27,30-37H;2*1H4
InChIKeyHGAQCIAEDDGYPU-UHFFFAOYSA-N
MW1830.30 g/mol
LogP36.74
Rot. Bonds14

About 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

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 (PubChem CID 158468323) has the molecular formula C140H92N4 and a molecular weight of 1830.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID158468323
Molecular FormulaC140H92N4
Molecular Weight1830.30 g/mol
Exact Mass1828.73
IUPAC NameN,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
SMILESC.C.C(#Cc1cc(-c2ccccc2-c2ccccc2)c2ccc3c(-c4ccccc4-c4ccccc4)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1ccc(C#Cc2cc(-c3ccccc3-c3ccccc3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C80H52N2.C58H32N2.2CH4/c1-7-23-59(24-8-1)69-35-19-21-37-73(69)77-55-61(45-39-57-41-47-67(48-42-57)81(63-27-11-3-12-28-63)64-29-13-4-14-30-64)71-51-52-72-62(46-40-58-43-49-68(50-44-58)82(65-31-15-5-16-32-65)66-33-17-6-18-34-66)56-78(76-54-53-75(77)79(71)80(72)76)74-38-22-20-36-70(74)60-25-9-2-10-26-60;1-60-46-30-26-40(27-31-46)25-29-45-37-56(52-19-11-9-17-48(52)43-14-6-3-7-15-43)54-35-34-53-55(51-18-10-8-16-47(51)42-12-4-2-5-13-42)36-44(49-32-33-50(45)58(54)57(49)53)28-24-39-20-22-41(38-59)23-21-39;;/h1-38,41-44,47-56H;2-23,26-27,30-37H;2*1H4
InChIKeyHGAQCIAEDDGYPU-UHFFFAOYSA-N
XLogP36.74
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001830.30
LogP ≤ 536.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C(#Cc1cc(-c2ccccc2-c2ccccc2)c2ccc3c(-c4ccccc4-c4ccccc4)cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc1c2c43)c1ccc(N(c2ccccc2)c2ccccc2)cc1.[C-]#[N+]c1ccc(C#Cc2cc(-c3ccccc3-c3ccccc3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is HGAQCIAEDDGYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52N2.C58H32N2.2CH4/c1-7-23-59(24-8-1)69-35-19-21-37-73(69)77-55-61(45-39-57-41-47-67(48-42-57)81(63-27-11-3-12-28-63)64-29-13-4-14-30-64)71-51-52-72-62(46-40-58-43-49-68(50-44-58)82(65-31-15-5-16-32-65)66-33-17-6-18-34-66)56-78(76-54-53-75(77)79(71)80(72)76)74-38-22-20-36-70(74)60-25-9-2-10-26-60;1-60-46-30-26-40(27-31-46)25-29-45-37-56(52-19-11-9-17-48(52)43-14-6-3-7-15-43)54-35-34-53-55(51-18-10-8-16-47(51)42-12-4-2-5-13-42)36-44(49-32-33-50(45)58(54)57(49)53)28-24-39-20-22-41(38-59)23-21-39;;/h1-38,41-44,47-56H;2-23,26-27,30-37H;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1830.30 g/mol, XLogP of 36.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158468323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).