1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine

C72H64N2O2 — CID 59308958

IUPAC1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
SMILESCOc1ccc2cc(-c3cc(N(c4ccc(C)cc4)c4ccc(C(C)(C)C)cc4)c4ccc5c(-c6ccc7cc(OC)ccc7c6)cc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)c6ccc3c4c56)ccc2c1
InChIInChI=1S/C72H64N2O2/c1-45-11-25-55(26-12-45)73(57-29-21-53(22-30-57)71(3,4)5)67-43-65(51-17-15-49-41-59(75-9)33-19-47(49)39-51)61-36-38-64-68(74(56-27-13-46(2)14-28-56)58-31-23-54(24-32-58)72(6,7)8)44-66(62-35-37-63(67)69(61)70(62)64)52-18-16-50-42-60(76-10)34-20-48(50)40-52/h11-44H,1-10H3
InChIKeyNEOOOALGIGDFBC-UHFFFAOYSA-N
MW989.32 g/mol
LogP20.39
Rot. Bonds10

About 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (PubChem CID 59308958) has the molecular formula C72H64N2O2 and a molecular weight of 989.32 g/mol. Its IUPAC name is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
PubChem CID59308958
Molecular FormulaC72H64N2O2
Molecular Weight989.32 g/mol
Exact Mass988.50
IUPAC Name1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
SMILESCOc1ccc2cc(-c3cc(N(c4ccc(C)cc4)c4ccc(C(C)(C)C)cc4)c4ccc5c(-c6ccc7cc(OC)ccc7c6)cc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)c6ccc3c4c56)ccc2c1
InChIInChI=1S/C72H64N2O2/c1-45-11-25-55(26-12-45)73(57-29-21-53(22-30-57)71(3,4)5)67-43-65(51-17-15-49-41-59(75-9)33-19-47(49)39-51)61-36-38-64-68(74(56-27-13-46(2)14-28-56)58-31-23-54(24-32-58)72(6,7)8)44-66(62-35-37-63(67)69(61)70(62)64)52-18-16-50-42-60(76-10)34-20-48(50)40-52/h11-44H,1-10H3
InChIKeyNEOOOALGIGDFBC-UHFFFAOYSA-N
XLogP20.39
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.32
LogP ≤ 520.39
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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Related Compounds

1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
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
N-[4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-bis[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 161292893
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
CID 59309088
17-(4-tert-butylphenyl)-N,N-bis(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032564
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
16-(4-tert-butylphenyl)-N-(2,5-dimethylphenyl)-N-(4-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032537
1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 58322846

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine (CID 59308958) is 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is COc1ccc2cc(-c3cc(N(c4ccc(C)cc4)c4ccc(C(C)(C)C)cc4)c4ccc5c(-c6ccc7cc(OC)ccc7c6)cc(N(c6ccc(C)cc6)c6ccc(C(C)(C)C)cc6)c6ccc3c4c56)ccc2c1.
What is the InChIKey of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
The InChIKey is NEOOOALGIGDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N2O2/c1-45-11-25-55(26-12-45)73(57-29-21-53(22-30-57)71(3,4)5)67-43-65(51-17-15-49-41-59(75-9)33-19-47(49)39-51)61-36-38-64-68(74(56-27-13-46(2)14-28-56)58-31-23-54(24-32-58)72(6,7)8)44-66(62-35-37-63(67)69(61)70(62)64)52-18-16-50-42-60(76-10)34-20-48(50)40-52/h11-44H,1-10H3.
What are the key properties of 1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine has a molecular weight of 989.32 g/mol, XLogP of 20.39, 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-bis(4-tert-butylphenyl)-3,8-bis(6-methoxynaphthalen-2-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59308958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).