7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine

C80H54F2N2S2 — CID 122579017

IUPAC7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C80H54F2N2S2/c1-80(2,3)57-42-53-38-40-62-70(83(68-34-20-32-60-58-30-16-18-36-72(58)85-78(60)68)76-64(51-26-12-6-13-27-51)44-55(46-66(76)81)49-22-8-4-9-23-49)48-71(63-41-39-54(43-57)74(53)75(62)63)84(69-35-21-33-61-59-31-17-19-37-73(59)86-79(61)69)77-65(52-28-14-7-15-29-52)45-56(47-67(77)82)50-24-10-5-11-25-50/h4-48H,1-3H3
InChIKeyIIHWMIJNZMKCSP-UHFFFAOYSA-N
MW1145.46 g/mol
LogP24.50
Rot. Bonds10

About 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine (PubChem CID 122579017) has the molecular formula C80H54F2N2S2 and a molecular weight of 1145.46 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine
PubChem CID122579017
Molecular FormulaC80H54F2N2S2
Molecular Weight1145.46 g/mol
Exact Mass1144.37
IUPAC Name7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C80H54F2N2S2/c1-80(2,3)57-42-53-38-40-62-70(83(68-34-20-32-60-58-30-16-18-36-72(58)85-78(60)68)76-64(51-26-12-6-13-27-51)44-55(46-66(76)81)49-22-8-4-9-23-49)48-71(63-41-39-54(43-57)74(53)75(62)63)84(69-35-21-33-61-59-31-17-19-37-73(59)86-79(61)69)77-65(52-28-14-7-15-29-52)45-56(47-67(77)82)50-24-10-5-11-25-50/h4-48H,1-3H3
InChIKeyIIHWMIJNZMKCSP-UHFFFAOYSA-N
XLogP24.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.46
LogP ≤ 524.50
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 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine (CID 122579017) is 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine?
The InChIKey is IIHWMIJNZMKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H54F2N2S2/c1-80(2,3)57-42-53-38-40-62-70(83(68-34-20-32-60-58-30-16-18-36-72(58)85-78(60)68)76-64(51-26-12-6-13-27-51)44-55(46-66(76)81)49-22-8-4-9-23-49)48-71(63-41-39-54(43-57)74(53)75(62)63)84(69-35-21-33-61-59-31-17-19-37-73(59)86-79(61)69)77-65(52-28-14-7-15-29-52)45-56(47-67(77)82)50-24-10-5-11-25-50/h4-48H,1-3H3.
What are the key properties of 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine has a molecular weight of 1145.46 g/mol, XLogP of 24.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122579017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).