1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine

C68H48F6N2O2 — CID 166909863

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine
SMILESCC(C)C1=C2C=Cc3c(N(c4cc(C(F)(F)F)c5ccccc5c4)c4cccc5c4oc4ccccc45)cc(C(C)C)c4c3C2C(C=C4)C(N(c2cc(C(F)(F)F)c3ccccc3c2)c2cccc3c2oc2ccccc23)=C1
InChIInChI=1S/C68H48F6N2O2/c1-37(2)53-35-59(75(41-31-39-15-5-7-17-43(39)55(33-41)67(69,70)71)57-23-13-21-49-45-19-9-11-25-61(45)77-65(49)57)51-30-28-48-54(38(3)4)36-60(52-29-27-47(53)63(51)64(48)52)76(42-32-40-16-6-8-18-44(40)56(34-42)68(72,73)74)58-24-14-22-50-46-20-10-12-26-62(46)78-66(50)58/h5-38,51,63H,1-4H3
InChIKeyRXDZOTNHSDHGIQ-UHFFFAOYSA-N
MW1039.13 g/mol
LogP20.86
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine (PubChem CID 166909863) has the molecular formula C68H48F6N2O2 and a molecular weight of 1039.13 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine
PubChem CID166909863
Molecular FormulaC68H48F6N2O2
Molecular Weight1039.13 g/mol
Exact Mass1038.36
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine
SMILESCC(C)C1=C2C=Cc3c(N(c4cc(C(F)(F)F)c5ccccc5c4)c4cccc5c4oc4ccccc45)cc(C(C)C)c4c3C2C(C=C4)C(N(c2cc(C(F)(F)F)c3ccccc3c2)c2cccc3c2oc2ccccc23)=C1
InChIInChI=1S/C68H48F6N2O2/c1-37(2)53-35-59(75(41-31-39-15-5-7-17-43(39)55(33-41)67(69,70)71)57-23-13-21-49-45-19-9-11-25-61(45)77-65(49)57)51-30-28-48-54(38(3)4)36-60(52-29-27-47(53)63(51)64(48)52)76(42-32-40-16-6-8-18-44(40)56(34-42)68(72,73)74)58-24-14-22-50-46-20-10-12-26-62(46)78-66(50)58/h5-38,51,63H,1-4H3
InChIKeyRXDZOTNHSDHGIQ-UHFFFAOYSA-N
XLogP20.86
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.13
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine
CID 166909932
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)-10b,10c-dihydropyrene-1,6-diamine
CID 171055616
2-N,2-N,7-N,7-N-tetra(dibenzofuran-4-yl)pyrene-2,7-diamine
CID 123258916
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
1-N,6-N-di(dibenzofuran-4-yl)-3,8-diphenyl-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-1-yl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-diphenyl-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-3,8-diphenyl-1-N-[3-phenyl-4-(trifluoromethyl)phenyl]-6-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylnaphthalen-2-yl)-3,8-diphenyl-1-N-[4-(trifluoromethyl)naphthalen-2-yl]pyrene-1,6-diamine
CID 160560850
[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-yl-4-trimethylsilylanilino)-3,8-di(propan-2-yl)pyren-1-yl]amino]phenyl]-dimethylsilanylium
CID 144918830
N-(3,5-diphenylphenyl)-N-phenanthren-9-yldibenzofuran-4-amine
CID 155304515
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
12,12-ditert-butyl-7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140243
N-naphthalen-1-yl-N-phenanthren-2-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278179
1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[3-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
CID 155620055

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine (CID 166909863) is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine is CC(C)C1=C2C=Cc3c(N(c4cc(C(F)(F)F)c5ccccc5c4)c4cccc5c4oc4ccccc45)cc(C(C)C)c4c3C2C(C=C4)C(N(c2cc(C(F)(F)F)c3ccccc3c2)c2cccc3c2oc2ccccc23)=C1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine?
The InChIKey is RXDZOTNHSDHGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F6N2O2/c1-37(2)53-35-59(75(41-31-39-15-5-7-17-43(39)55(33-41)67(69,70)71)57-23-13-21-49-45-19-9-11-25-61(45)77-65(49)57)51-30-28-48-54(38(3)4)36-60(52-29-27-47(53)63(51)64(48)52)76(42-32-40-16-6-8-18-44(40)56(34-42)68(72,73)74)58-24-14-22-50-46-20-10-12-26-62(46)78-66(50)58/h5-38,51,63H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine has a molecular weight of 1039.13 g/mol, XLogP of 20.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)naphthalen-2-yl]-5a,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 166909863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).