3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine

C60H48N6 — CID 176881531

IUPAC3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2cnc3ccccc3c2)c2cnc3ccccc3c2)c2ccc3c(C(C)(C)C)cc(N(c4cnc5ccccc5c4)c4cnc5ccccc5c4)c4ccc1c2c43
InChIInChI=1S/C60H48N6/c1-59(2,3)49-31-55(65(41-27-37-15-7-11-19-51(37)61-33-41)42-28-38-16-8-12-20-52(38)62-34-42)47-26-24-46-50(60(4,5)6)32-56(48-25-23-45(49)57(47)58(46)48)66(43-29-39-17-9-13-21-53(39)63-35-43)44-30-40-18-10-14-22-54(40)64-36-44/h7-36H,1-6H3
InChIKeyOROGKQDKKYLSDG-UHFFFAOYSA-N
MW853.09 g/mol
LogP16.31
Rot. Bonds6

About 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine

3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine (PubChem CID 176881531) has the molecular formula C60H48N6 and a molecular weight of 853.09 g/mol. Its IUPAC name is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
PubChem CID176881531
Molecular FormulaC60H48N6
Molecular Weight853.09 g/mol
Exact Mass852.39
IUPAC Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2cnc3ccccc3c2)c2cnc3ccccc3c2)c2ccc3c(C(C)(C)C)cc(N(c4cnc5ccccc5c4)c4cnc5ccccc5c4)c4ccc1c2c43
InChIInChI=1S/C60H48N6/c1-59(2,3)49-31-55(65(41-27-37-15-7-11-19-51(37)61-33-41)42-28-38-16-8-12-20-52(38)62-34-42)47-26-24-46-50(60(4,5)6)32-56(48-25-23-45(49)57(47)58(46)48)66(43-29-39-17-9-13-21-53(39)63-35-43)44-30-40-18-10-14-22-54(40)64-36-44/h7-36H,1-6H3
InChIKeyOROGKQDKKYLSDG-UHFFFAOYSA-N
XLogP16.31
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.09
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,8-ditert-butyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 121370541
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
CID 164817666
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
CID 176881440
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine
CID 176876509
1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876488
4,10-ditert-butylpyrene
CID 140674457
3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine
CID 176881287
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876866
3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
CID 176881179
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethyl-1,5-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
CID 176876925

Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine?
The IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine (CID 176881531) is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine is CC(C)(C)c1cc(N(c2cnc3ccccc3c2)c2cnc3ccccc3c2)c2ccc3c(C(C)(C)C)cc(N(c4cnc5ccccc5c4)c4cnc5ccccc5c4)c4ccc1c2c43.
What is the InChIKey of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine?
The InChIKey is OROGKQDKKYLSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N6/c1-59(2,3)49-31-55(65(41-27-37-15-7-11-19-51(37)61-33-41)42-28-38-16-8-12-20-52(38)62-34-42)47-26-24-46-50(60(4,5)6)32-56(48-25-23-45(49)57(47)58(46)48)66(43-29-39-17-9-13-21-53(39)63-35-43)44-30-40-18-10-14-22-54(40)64-36-44/h7-36H,1-6H3.
What are the key properties of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine?
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine has a molecular weight of 853.09 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).