1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C176H116F4N4 — CID 157224264

IUPAC1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)c5F)ccc5ccc2c3c54)ccc(-c2cccc(-c3ccccc3)c2)c1-c1cccc(-c2ccccc2)c1.Fc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccccc6-c6ccccc6)c(-c6ccccc6-c6ccccc6)c5F)ccc5ccc2c3c54)ccc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/2C88H58F2N2/c89-87-81(57-53-75(71-43-23-19-39-67(71)59-27-7-1-8-28-59)85(87)73-45-25-21-41-69(73)61-31-11-3-12-32-61)91(65-35-15-5-16-36-65)79-55-49-63-48-52-78-80(56-50-64-47-51-77(79)83(63)84(64)78)92(66-37-17-6-18-38-66)82-58-54-76(72-44-24-20-40-68(72)60-29-9-2-10-30-60)86(88(82)90)74-46-26-22-42-70(74)62-33-13-4-14-34-62;89-87-81(53-49-75(69-35-19-31-65(55-69)59-23-7-1-8-24-59)85(87)71-37-21-33-67(57-71)61-27-11-3-12-28-61)91(73-39-15-5-16-40-73)79-51-45-63-44-48-78-80(52-46-64-43-47-77(79)83(63)84(64)78)92(74-41-17-6-18-42-74)82-54-50-76(70-36-20-32-66(56-70)60-25-9-2-10-26-60)86(88(82)90)72-38-22-34-68(58-72)62-29-13-4-14-30-62/h2*1-58H
InChIKeyATIXPNVEXHPAGH-UHFFFAOYSA-N
MW2362.88 g/mol
LogP50.28
Rot. Bonds28

About 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 157224264) has the molecular formula C176H116F4N4 and a molecular weight of 2362.88 g/mol. Its IUPAC name is 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID157224264
Molecular FormulaC176H116F4N4
Molecular Weight2362.88 g/mol
Exact Mass2360.91
IUPAC Name1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)c5F)ccc5ccc2c3c54)ccc(-c2cccc(-c3ccccc3)c2)c1-c1cccc(-c2ccccc2)c1.Fc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccccc6-c6ccccc6)c(-c6ccccc6-c6ccccc6)c5F)ccc5ccc2c3c54)ccc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/2C88H58F2N2/c89-87-81(57-53-75(71-43-23-19-39-67(71)59-27-7-1-8-28-59)85(87)73-45-25-21-41-69(73)61-31-11-3-12-32-61)91(65-35-15-5-16-36-65)79-55-49-63-48-52-78-80(56-50-64-47-51-77(79)83(63)84(64)78)92(66-37-17-6-18-38-66)82-58-54-76(72-44-24-20-40-68(72)60-29-9-2-10-30-60)86(88(82)90)74-46-26-22-42-70(74)62-33-13-4-14-34-62;89-87-81(53-49-75(69-35-19-31-65(55-69)59-23-7-1-8-24-59)85(87)71-37-21-33-67(57-71)61-27-11-3-12-28-61)91(73-39-15-5-16-40-73)79-51-45-63-44-48-78-80(52-46-64-43-47-77(79)83(63)84(64)78)92(74-41-17-6-18-42-74)82-54-50-76(70-36-20-32-66(56-70)60-25-9-2-10-26-60)86(88(82)90)72-38-22-34-68(58-72)62-29-13-4-14-30-62/h2*1-58H
InChIKeyATIXPNVEXHPAGH-UHFFFAOYSA-N
XLogP50.28
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002362.88
LogP ≤ 550.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 157224264) is 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)c5F)ccc5ccc2c3c54)ccc(-c2cccc(-c3ccccc3)c2)c1-c1cccc(-c2ccccc2)c1.Fc1c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccccc6-c6ccccc6)c(-c6ccccc6-c6ccccc6)c5F)ccc5ccc2c3c54)ccc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1.
What is the InChIKey of 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is ATIXPNVEXHPAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C88H58F2N2/c89-87-81(57-53-75(71-43-23-19-39-67(71)59-27-7-1-8-28-59)85(87)73-45-25-21-41-69(73)61-31-11-3-12-32-61)91(65-35-15-5-16-36-65)79-55-49-63-48-52-78-80(56-50-64-47-51-77(79)83(63)84(64)78)92(66-37-17-6-18-38-66)82-58-54-76(72-44-24-20-40-68(72)60-29-9-2-10-30-60)86(88(82)90)74-46-26-22-42-70(74)62-33-13-4-14-34-62;89-87-81(53-49-75(69-35-19-31-65(55-69)59-23-7-1-8-24-59)85(87)71-37-21-33-67(57-71)61-27-11-3-12-28-61)91(73-39-15-5-16-40-73)79-51-45-63-44-48-78-80(52-46-64-43-47-77(79)83(63)84(64)78)92(74-41-17-6-18-42-74)82-54-50-76(70-36-20-32-66(56-70)60-25-9-2-10-26-60)86(88(82)90)72-38-22-34-68(58-72)62-29-13-4-14-30-62/h2*1-58H.
What are the key properties of 1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 2362.88 g/mol, XLogP of 50.28, 28 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[2-fluoro-3,4-bis(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2-fluoro-3,4-bis(3-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 157224264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).