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

C66H40F8N2O2 — CID 58322246

IUPAC1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3cc(F)cc(F)c3)cc(-c3cc(F)cc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cc(F)cc(F)c6)cc(-c6cc(F)cc(F)c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H40F8N2O2/c1-77-59-11-7-55(8-12-59)75(57-29-39(43-21-47(67)33-48(68)22-43)19-40(30-57)44-23-49(69)34-50(70)24-44)63-17-5-37-4-16-62-64(18-6-38-3-15-61(63)65(37)66(38)62)76(56-9-13-60(78-2)14-10-56)58-31-41(45-25-51(71)35-52(72)26-45)20-42(32-58)46-27-53(73)36-54(74)28-46/h3-36H,1-2H3
InChIKeyUCPURJCXOMKHBT-UHFFFAOYSA-N
MW1045.04 g/mol
LogP19.32
Rot. Bonds12

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

1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (PubChem CID 58322246) has the molecular formula C66H40F8N2O2 and a molecular weight of 1045.04 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
PubChem CID58322246
Molecular FormulaC66H40F8N2O2
Molecular Weight1045.04 g/mol
Exact Mass1044.30
IUPAC Name1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3cc(F)cc(F)c3)cc(-c3cc(F)cc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cc(F)cc(F)c6)cc(-c6cc(F)cc(F)c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H40F8N2O2/c1-77-59-11-7-55(8-12-59)75(57-29-39(43-21-47(67)33-48(68)22-43)19-40(30-57)44-23-49(69)34-50(70)24-44)63-17-5-37-4-16-62-64(18-6-38-3-15-61(63)65(37)66(38)62)76(56-9-13-60(78-2)14-10-56)58-31-41(45-25-51(71)35-52(72)26-45)20-42(32-58)46-27-53(73)36-54(74)28-46/h3-36H,1-2H3
InChIKeyUCPURJCXOMKHBT-UHFFFAOYSA-N
XLogP19.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.04
LogP ≤ 519.32
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[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (CID 58322246) is 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is COc1ccc(N(c2cc(-c3cc(F)cc(F)c3)cc(-c3cc(F)cc(F)c3)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6cc(F)cc(F)c6)cc(-c6cc(F)cc(F)c6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The InChIKey is UCPURJCXOMKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40F8N2O2/c1-77-59-11-7-55(8-12-59)75(57-29-39(43-21-47(67)33-48(68)22-43)19-40(30-57)44-23-49(69)34-50(70)24-44)63-17-5-37-4-16-62-64(18-6-38-3-15-61(63)65(37)66(38)62)76(56-9-13-60(78-2)14-10-56)58-31-41(45-25-51(71)35-52(72)26-45)20-42(32-58)46-27-53(73)36-54(74)28-46/h3-36H,1-2H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine has a molecular weight of 1045.04 g/mol, XLogP of 19.32, 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[3,5-bis(3,5-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).