4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile

C62H32N2 — CID 155614882

IUPAC4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C62H32N2/c1-64-48-28-24-40(25-29-48)23-27-47-37-58(60-51-16-8-4-12-44(51)35-45-13-5-9-17-52(45)60)56-33-32-55-57(59-49-14-6-2-10-42(49)34-43-11-3-7-15-50(43)59)36-46(53-30-31-54(47)62(56)61(53)55)26-22-39-18-20-41(38-63)21-19-39/h2-21,24-25,28-37H
InChIKeyVYERUSSZIDUOGN-UHFFFAOYSA-N
MW804.95 g/mol
LogP15.75
Rot. Bonds2

About 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile

4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile (PubChem CID 155614882) has the molecular formula C62H32N2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile
PubChem CID155614882
Molecular FormulaC62H32N2
Molecular Weight804.95 g/mol
Exact Mass804.26
IUPAC Name4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C62H32N2/c1-64-48-28-24-40(25-29-48)23-27-47-37-58(60-51-16-8-4-12-44(51)35-45-13-5-9-17-52(45)60)56-33-32-55-57(59-49-14-6-2-10-42(49)34-43-11-3-7-15-50(43)59)36-46(53-30-31-54(47)62(56)61(53)55)26-22-39-18-20-41(38-63)21-19-39/h2-21,24-25,28-37H
InChIKeyVYERUSSZIDUOGN-UHFFFAOYSA-N
XLogP15.75
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
1,8-di(anthracen-9-yl)-3,6-bis[2-(4-tert-butylphenyl)ethynyl]pyrene;1,8-di(anthracen-9-yl)-3,6-bis(2-phenylethynyl)pyrene
CID 159260924
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
2-[2-(4-isocyanophenyl)ethynyl]naphthalene
CID 123559812
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
CID 58050698
4-[4-[7-[4-(4-isocyanophenyl)naphthalen-1-yl]-1,8-naphthyridin-2-yl]naphthalen-1-yl]benzonitrile
CID 58771637
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile (CID 155614882) is 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile is [C-]#[N+]c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C#N)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile?
The InChIKey is VYERUSSZIDUOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32N2/c1-64-48-28-24-40(25-29-48)23-27-47-37-58(60-51-16-8-4-12-44(51)35-45-13-5-9-17-52(45)60)56-33-32-55-57(59-49-14-6-2-10-42(49)34-43-11-3-7-15-50(43)59)36-46(53-30-31-54(47)62(56)61(53)55)26-22-39-18-20-41(38-63)21-19-39/h2-21,24-25,28-37H.
What are the key properties of 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile?
4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile has a molecular weight of 804.95 g/mol, XLogP of 15.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile is sourced from PubChem (CID 155614882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).