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

C66H50N2O2 — CID 171055616

IUPAC1-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
SMILESCC(C)C1=CC(N(c2cccc3ccccc23)c2cccc3c2oc2ccccc23)=C2C=CC3=C(C(C)C)C=C(N(c4cccc5ccccc45)c4cccc5c4oc4ccccc45)C4=CC=C1C2C43
InChIInChI=1S/C66H50N2O2/c1-39(2)53-37-59(67(55-27-13-19-41-17-5-7-21-43(41)55)57-29-15-25-49-45-23-9-11-31-61(45)69-65(49)57)51-36-34-48-54(40(3)4)38-60(52-35-33-47(53)63(51)64(48)52)68(56-28-14-20-42-18-6-8-22-44(42)56)58-30-16-26-50-46-24-10-12-32-62(46)70-66(50)58/h5-40,63-64H,1-4H3
InChIKeyCYOPBXYCPJPUPV-UHFFFAOYSA-N
MW903.14 g/mol
LogP18.14
Rot. Bonds8

About 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

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 (PubChem CID 171055616) has the molecular formula C66H50N2O2 and a molecular weight of 903.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID171055616
Molecular FormulaC66H50N2O2
Molecular Weight903.14 g/mol
Exact Mass902.39
IUPAC Name1-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
SMILESCC(C)C1=CC(N(c2cccc3ccccc23)c2cccc3c2oc2ccccc23)=C2C=CC3=C(C(C)C)C=C(N(c4cccc5ccccc45)c4cccc5c4oc4ccccc45)C4=CC=C1C2C43
InChIInChI=1S/C66H50N2O2/c1-39(2)53-37-59(67(55-27-13-19-41-17-5-7-21-43(41)55)57-29-15-25-49-45-23-9-11-31-61(45)69-65(49)57)51-36-34-48-54(40(3)4)38-60(52-35-33-47(53)63(51)64(48)52)68(56-28-14-20-42-18-6-8-22-44(42)56)58-30-16-26-50-46-24-10-12-32-62(46)70-66(50)58/h5-40,63-64H,1-4H3
InChIKeyCYOPBXYCPJPUPV-UHFFFAOYSA-N
XLogP18.14
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 518.14
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]-5a,10c-dihydropyrene-1,6-diamine
CID 166909863
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-2-amine
CID 167277467
2-N,6-N-di(dibenzofuran-4-yl)-2-N,6-N-dinaphthalen-1-yl-9,10-diphenylanthracene-2,6-diamine
CID 89254464
N,N-di(dibenzofuran-4-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168804104
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
N-[3-[2-[dibenzofuran-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-4-amine
CID 167086574
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 118405712
N-[4-[4-[dibenzofuran-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-naphthalen-1-yldibenzofuran-4-amine;N-naphthalen-1-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-2-amine;N-naphthalen-1-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-4-amine;N-naphthalen-1-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 157350429
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278045
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzofuran-4-amine
CID 168809708
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
6-N,16-N-di(dibenzofuran-4-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;3,3,19,19-tetramethyl-6-N,16-N-dinaphthalen-1-yl-6-N,16-N-diphenyl-11-oxapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 159791448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=CC(N(c2cccc3ccccc23)c2cccc3c2oc2ccccc23)=C2C=CC3=C(C(C)C)C=C(N(c4cccc5ccccc45)c4cccc5c4oc4ccccc45)C4=CC=C1C2C43.
What is the InChIKey of 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?
The InChIKey is CYOPBXYCPJPUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2O2/c1-39(2)53-37-59(67(55-27-13-19-41-17-5-7-21-43(41)55)57-29-15-25-49-45-23-9-11-31-61(45)69-65(49)57)51-36-34-48-54(40(3)4)38-60(52-35-33-47(53)63(51)64(48)52)68(56-28-14-20-42-18-6-8-22-44(42)56)58-30-16-26-50-46-24-10-12-32-62(46)70-66(50)58/h5-40,63-64H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 903.14 g/mol, XLogP of 18.14, 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)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)-10b,10c-dihydropyrene-1,6-diamine is sourced from PubChem (CID 171055616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).