1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

C66H40F8N2O2 — CID 58322332

IUPAC1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H40F8N2O2/c1-77-47-23-19-43(20-24-47)75(45-33-39(63-51(67)7-3-8-52(63)68)31-40(34-45)64-53(69)9-4-10-54(64)70)59-29-17-37-16-28-50-60(30-18-38-15-27-49(59)61(37)62(38)50)76(44-21-25-48(78-2)26-22-44)46-35-41(65-55(71)11-5-12-56(65)72)32-42(36-46)66-57(73)13-6-14-58(66)74/h3-36H,1-2H3
InChIKeyQOLPFVXZMIHIEY-UHFFFAOYSA-N
MW1045.04 g/mol
LogP19.32
Rot. Bonds12

About 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine

1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (PubChem CID 58322332) 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(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
PubChem CID58322332
Molecular FormulaC66H40F8N2O2
Molecular Weight1045.04 g/mol
Exact Mass1044.30
IUPAC Name1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine
SMILESCOc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C66H40F8N2O2/c1-77-47-23-19-43(20-24-47)75(45-33-39(63-51(67)7-3-8-52(63)68)31-40(34-45)64-53(69)9-4-10-54(64)70)59-29-17-37-16-28-50-60(30-18-38-15-27-49(59)61(37)62(38)50)76(44-21-25-48(78-2)26-22-44)46-35-41(65-55(71)11-5-12-56(65)72)32-42(36-46)66-57(73)13-6-14-58(66)74/h3-36H,1-2H3
InChIKeyQOLPFVXZMIHIEY-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(2,6-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(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine (CID 58322332) is 1-N,6-N-bis[3,5-bis(2,6-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(2,6-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(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is COc1ccc(N(c2cc(-c3c(F)cccc3F)cc(-c3c(F)cccc3F)c2)c2ccc3ccc4c(N(c5ccc(OC)cc5)c5cc(-c6c(F)cccc6F)cc(-c6c(F)cccc6F)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
The InChIKey is QOLPFVXZMIHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40F8N2O2/c1-77-47-23-19-43(20-24-47)75(45-33-39(63-51(67)7-3-8-52(63)68)31-40(34-45)64-53(69)9-4-10-54(64)70)59-29-17-37-16-28-50-60(30-18-38-15-27-49(59)61(37)62(38)50)76(44-21-25-48(78-2)26-22-44)46-35-41(65-55(71)11-5-12-56(65)72)32-42(36-46)66-57(73)13-6-14-58(66)74/h3-36H,1-2H3.
What are the key properties of 1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[3,5-bis(2,6-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(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-methoxyphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 58322332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).