1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine

C76H46F2N2S2 — CID 87619598

IUPAC1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12
InChIInChI=1S/C76H46F2N2S2/c77-63-45-53(47-19-5-1-6-20-47)43-61(49-23-9-3-10-24-49)73(63)79(67-31-17-29-57-55-27-13-15-33-69(55)81-75(57)67)65-41-37-51-36-40-60-66(42-38-52-35-39-59(65)71(51)72(52)60)80(68-32-18-30-58-56-28-14-16-34-70(56)82-76(58)68)74-62(50-25-11-4-12-26-50)44-54(46-64(74)78)48-21-7-2-8-22-48/h1-46H
InChIKeyOHLAJXOEQXQFSV-UHFFFAOYSA-N
MW1089.35 g/mol
LogP23.21
Rot. Bonds10

About 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine

1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine (PubChem CID 87619598) has the molecular formula C76H46F2N2S2 and a molecular weight of 1089.35 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
PubChem CID87619598
Molecular FormulaC76H46F2N2S2
Molecular Weight1089.35 g/mol
Exact Mass1088.31
IUPAC Name1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12
InChIInChI=1S/C76H46F2N2S2/c77-63-45-53(47-19-5-1-6-20-47)43-61(49-23-9-3-10-24-49)73(63)79(67-31-17-29-57-55-27-13-15-33-69(55)81-75(57)67)65-41-37-51-36-40-60-66(42-38-52-35-39-59(65)71(51)72(52)60)80(68-32-18-30-58-56-28-14-16-34-70(56)82-76(58)68)74-62(50-25-11-4-12-26-50)44-54(46-64(74)78)48-21-7-2-8-22-48/h1-46H
InChIKeyOHLAJXOEQXQFSV-UHFFFAOYSA-N
XLogP23.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.35
LogP ≤ 523.21
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-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine (CID 87619598) is 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccc1c2c43)c1cccc2c1sc1ccccc12.
What is the InChIKey of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?
The InChIKey is OHLAJXOEQXQFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46F2N2S2/c77-63-45-53(47-19-5-1-6-20-47)43-61(49-23-9-3-10-24-49)73(63)79(67-31-17-29-57-55-27-13-15-33-69(55)81-75(57)67)65-41-37-51-36-40-60-66(42-38-52-35-39-59(65)71(51)72(52)60)80(68-32-18-30-58-56-28-14-16-34-70(56)82-76(58)68)74-62(50-25-11-4-12-26-50)44-54(46-64(74)78)48-21-7-2-8-22-48/h1-46H.
What are the key properties of 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine?
1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine has a molecular weight of 1089.35 g/mol, XLogP of 23.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 87619598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).