N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine

C78H60N2O2 — CID 89417382

IUPACN-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine
SMILESC=Cc1ccc(COCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(COCc6ccc(C=C)cc6)cc5)c5cc6ccc7cccc8ccc(c5)c6c78)cc4)cc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C78H60N2O2/c1-3-53-11-17-57(18-12-53)49-81-51-59-25-41-71(42-26-59)79(73-45-65-33-29-61-7-5-8-62-30-34-66(46-73)77(65)75(61)62)69-37-21-55(22-38-69)15-16-56-23-39-70(40-24-56)80(72-43-27-60(28-44-72)52-82-50-58-19-13-54(4-2)14-20-58)74-47-67-35-31-63-9-6-10-64-32-36-68(48-74)78(67)76(63)64/h3-14,17-48H,1-2,15-16,49-52H2
InChIKeyQWVORPFOOQGYJZ-UHFFFAOYSA-N
MW1057.35 g/mol
LogP20.93
Rot. Bonds19

About N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine

N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine (PubChem CID 89417382) has the molecular formula C78H60N2O2 and a molecular weight of 1057.35 g/mol. Its IUPAC name is N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine.

Molecular Properties

Compound NameN-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine
PubChem CID89417382
Molecular FormulaC78H60N2O2
Molecular Weight1057.35 g/mol
Exact Mass1056.47
IUPAC NameN-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine
SMILESC=Cc1ccc(COCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(COCc6ccc(C=C)cc6)cc5)c5cc6ccc7cccc8ccc(c5)c6c78)cc4)cc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1
InChIInChI=1S/C78H60N2O2/c1-3-53-11-17-57(18-12-53)49-81-51-59-25-41-71(42-26-59)79(73-45-65-33-29-61-7-5-8-62-30-34-66(46-73)77(65)75(61)62)69-37-21-55(22-38-69)15-16-56-23-39-70(40-24-56)80(72-43-27-60(28-44-72)52-82-50-58-19-13-54(4-2)14-20-58)74-47-67-35-31-63-9-6-10-64-32-36-68(48-74)78(67)76(63)64/h3-14,17-48H,1-2,15-16,49-52H2
InChIKeyQWVORPFOOQGYJZ-UHFFFAOYSA-N
XLogP20.93
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.35
LogP ≤ 520.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine?
The IUPAC name of N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine (CID 89417382) is N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine.
What is the SMILES notation for N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine?
The canonical SMILES for N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine is C=Cc1ccc(COCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(COCc6ccc(C=C)cc6)cc5)c5cc6ccc7cccc8ccc(c5)c6c78)cc4)cc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine?
The InChIKey is QWVORPFOOQGYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60N2O2/c1-3-53-11-17-57(18-12-53)49-81-51-59-25-41-71(42-26-59)79(73-45-65-33-29-61-7-5-8-62-30-34-66(46-73)77(65)75(61)62)69-37-21-55(22-38-69)15-16-56-23-39-70(40-24-56)80(72-43-27-60(28-44-72)52-82-50-58-19-13-54(4-2)14-20-58)74-47-67-35-31-63-9-6-10-64-32-36-68(48-74)78(67)76(63)64/h3-14,17-48H,1-2,15-16,49-52H2.
What are the key properties of N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine?
N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine has a molecular weight of 1057.35 g/mol, XLogP of 20.93, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine is sourced from PubChem (CID 89417382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).