1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

C66H46F2N2O2 — CID 58322398

IUPAC1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(F)cc3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6)cc(-c6ccc(F)cc6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H46F2N2O2/c1-71-59-29-25-55(26-30-59)69(57-39-49(43-9-5-3-6-10-43)37-51(41-57)45-13-21-53(67)22-14-45)63-35-19-47-18-34-62-64(36-20-48-17-33-61(63)65(47)66(48)62)70(56-27-31-60(72-2)32-28-56)58-40-50(44-11-7-4-8-12-44)38-52(42-58)46-15-23-54(68)24-16-46/h3-42H,1-2H3
InChIKeyINNJGKVOILAONH-UHFFFAOYSA-N
MW937.10 g/mol
LogP18.49
Rot. Bonds12

About 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (PubChem CID 58322398) has the molecular formula C66H46F2N2O2 and a molecular weight of 937.10 g/mol. Its IUPAC name is 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
PubChem CID58322398
Molecular FormulaC66H46F2N2O2
Molecular Weight937.10 g/mol
Exact Mass936.35
IUPAC Name1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(F)cc3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6)cc(-c6ccc(F)cc6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H46F2N2O2/c1-71-59-29-25-55(26-30-59)69(57-39-49(43-9-5-3-6-10-43)37-51(41-57)45-13-21-53(67)22-14-45)63-35-19-47-18-34-62-64(36-20-48-17-33-61(63)65(47)66(48)62)70(56-27-31-60(72-2)32-28-56)58-40-50(44-11-7-4-8-12-44)38-52(42-58)46-15-23-54(68)24-16-46/h3-42H,1-2H3
InChIKeyINNJGKVOILAONH-UHFFFAOYSA-N
XLogP18.49
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.10
LogP ≤ 518.49
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 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (CID 58322398) is 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is COc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(F)cc3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6ccccc6)cc(-c6ccc(F)cc6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The InChIKey is INNJGKVOILAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46F2N2O2/c1-71-59-29-25-55(26-30-59)69(57-39-49(43-9-5-3-6-10-43)37-51(41-57)45-13-21-53(67)22-14-45)63-35-19-47-18-34-62-64(36-20-48-17-33-61(63)65(47)66(48)62)70(56-27-31-60(72-2)32-28-56)58-40-50(44-11-7-4-8-12-44)38-52(42-58)46-15-23-54(68)24-16-46/h3-42H,1-2H3.
What are the key properties of 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine has a molecular weight of 937.10 g/mol, XLogP of 18.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[3-(4-fluorophenyl)-5-phenylphenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).