3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine

C80H108N2 — CID 164817666

IUPAC3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C(C)(C)C)c5ccc2c3c45)cc(C(C)(C)C)c1
InChIInChI=1S/C80H108N2/c1-71(2,3)49-35-50(72(4,5)6)40-57(39-49)81(58-41-51(73(7,8)9)36-52(42-58)74(10,11)12)67-47-65(79(25,26)27)61-32-34-64-68(48-66(80(28,29)30)62-31-33-63(67)69(61)70(62)64)82(59-43-53(75(13,14)15)37-54(44-59)76(16,17)18)60-45-55(77(19,20)21)38-56(46-60)78(22,23)24/h31-48H,1-30H3
InChIKeyLYYVYZPRKPNTOK-UHFFFAOYSA-N
MW1097.76 g/mol
LogP24.50
Rot. Bonds6

About 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine

3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine (PubChem CID 164817666) has the molecular formula C80H108N2 and a molecular weight of 1097.76 g/mol. Its IUPAC name is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
PubChem CID164817666
Molecular FormulaC80H108N2
Molecular Weight1097.76 g/mol
Exact Mass1096.85
IUPAC Name3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine
SMILESCC(C)(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C(C)(C)C)c5ccc2c3c45)cc(C(C)(C)C)c1
InChIInChI=1S/C80H108N2/c1-71(2,3)49-35-50(72(4,5)6)40-57(39-49)81(58-41-51(73(7,8)9)36-52(42-58)74(10,11)12)67-47-65(79(25,26)27)61-32-34-64-68(48-66(80(28,29)30)62-31-33-63(67)69(61)70(62)64)82(59-43-53(75(13,14)15)37-54(44-59)76(16,17)18)60-45-55(77(19,20)21)38-56(46-60)78(22,23)24/h31-48H,1-30H3
InChIKeyLYYVYZPRKPNTOK-UHFFFAOYSA-N
XLogP24.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.76
LogP ≤ 524.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 155793498
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,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876913
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(dibenzofuran-2-yl)pyrene-1,6-diamine
CID 176881440
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetra(quinolin-3-yl)pyrene-1,6-diamine
CID 176881531
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
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
CID 176881179
N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415563
1,6-ditert-butyl-3,8-dimethylpyrene
CID 59510192
N-[4-tert-butyl-3-(3,5-ditert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)pyren-1-amine
CID 167415646
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(2,5-ditert-butyl-4-phenylphenyl)pyren-1-amine
CID 167415070

Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine (CID 164817666) is 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine is CC(C)(C)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)c3ccc4c(N(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(C(C)(C)C)c5ccc2c3c45)cc(C(C)(C)C)c1.
What is the InChIKey of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?
The InChIKey is LYYVYZPRKPNTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H108N2/c1-71(2,3)49-35-50(72(4,5)6)40-57(39-49)81(58-41-51(73(7,8)9)36-52(42-58)74(10,11)12)67-47-65(79(25,26)27)61-32-34-64-68(48-66(80(28,29)30)62-31-33-63(67)69(61)70(62)64)82(59-43-53(75(13,14)15)37-54(44-59)76(16,17)18)60-45-55(77(19,20)21)38-56(46-60)78(22,23)24/h31-48H,1-30H3.
What are the key properties of 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine?
3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine has a molecular weight of 1097.76 g/mol, XLogP of 24.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 164817666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).