7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine

C56H38F2N2S2 — CID 122579004

IUPAC7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4sc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C56H38F2N2S2/c1-56(2,3)35-30-33-18-28-44-48(59(38-24-20-36(57)21-25-38)46-14-8-12-42-40-10-4-6-16-50(40)61-54(42)46)32-49(45-29-19-34(31-35)52(33)53(44)45)60(39-26-22-37(58)23-27-39)47-15-9-13-43-41-11-5-7-17-51(41)62-55(43)47/h4-32H,1-3H3
InChIKeyXJHBPQQJUHAULD-UHFFFAOYSA-N
MW841.06 g/mol
LogP17.84
Rot. Bonds6

About 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine (PubChem CID 122579004) has the molecular formula C56H38F2N2S2 and a molecular weight of 841.06 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine
PubChem CID122579004
Molecular FormulaC56H38F2N2S2
Molecular Weight841.06 g/mol
Exact Mass840.24
IUPAC Name7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4sc4ccccc45)cc(N(c4ccc(F)cc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C56H38F2N2S2/c1-56(2,3)35-30-33-18-28-44-48(59(38-24-20-36(57)21-25-38)46-14-8-12-42-40-10-4-6-16-50(40)61-54(42)46)32-49(45-29-19-34(31-35)52(33)53(44)45)60(39-26-22-37(58)23-27-39)47-15-9-13-43-41-11-5-7-17-51(41)62-55(43)47/h4-32H,1-3H3
InChIKeyXJHBPQQJUHAULD-UHFFFAOYSA-N
XLogP17.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 517.84
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(4-fluorophenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine (CID 122579004) is 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)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(4-fluorophenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4ccc(F)cc4)c4cccc5c4sc4ccccc45)cc(N(c4ccc(F)cc4)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(4-fluorophenyl)pyrene-1,3-diamine?
The InChIKey is XJHBPQQJUHAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F2N2S2/c1-56(2,3)35-30-33-18-28-44-48(59(38-24-20-36(57)21-25-38)46-14-8-12-42-40-10-4-6-16-50(40)61-54(42)46)32-49(45-29-19-34(31-35)52(33)53(44)45)60(39-26-22-37(58)23-27-39)47-15-9-13-43-41-11-5-7-17-51(41)62-55(43)47/h4-32H,1-3H3.
What are the key properties of 7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(4-fluorophenyl)pyrene-1,3-diamine has a molecular weight of 841.06 g/mol, XLogP of 17.84, 6 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(4-fluorophenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122579004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).