4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene

C105H66Br2N2O3 — CID 160546019

IUPAC4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.c1ccc(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H40N2O2.C25H18O.C16H8Br2/c1-3-13-45(14-4-1)65(47-33-25-41(26-34-47)49-19-11-21-53-51-17-7-9-23-59(51)67-63(49)53)57-39-31-43-30-38-56-58(40-32-44-29-37-55(57)61(43)62(44)56)66(46-15-5-2-6-16-46)48-35-27-42(28-36-48)50-20-12-22-54-52-18-8-10-24-60(52)68-64(50)54;1-2-7-18(8-3-1)17-19-13-15-20(16-14-19)21-10-6-11-23-22-9-4-5-12-24(22)26-25(21)23;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-40H;1-16H,17H2;1-8H
InChIKeyQXLAXDHFKPNFIJ-UHFFFAOYSA-N
MW1563.50 g/mol
LogP31.61
Rot. Bonds11

About 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene

4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene (PubChem CID 160546019) has the molecular formula C105H66Br2N2O3 and a molecular weight of 1563.50 g/mol. Its IUPAC name is 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene.

Molecular Properties

Compound Name4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
PubChem CID160546019
Molecular FormulaC105H66Br2N2O3
Molecular Weight1563.50 g/mol
Exact Mass1560.34
IUPAC Name4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.c1ccc(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H40N2O2.C25H18O.C16H8Br2/c1-3-13-45(14-4-1)65(47-33-25-41(26-34-47)49-19-11-21-53-51-17-7-9-23-59(51)67-63(49)53)57-39-31-43-30-38-56-58(40-32-44-29-37-55(57)61(43)62(44)56)66(46-15-5-2-6-16-46)48-35-27-42(28-36-48)50-20-12-22-54-52-18-8-10-24-60(52)68-64(50)54;1-2-7-18(8-3-1)17-19-13-15-20(16-14-19)21-10-6-11-23-22-9-4-5-12-24(22)26-25(21)23;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-40H;1-16H,17H2;1-8H
InChIKeyQXLAXDHFKPNFIJ-UHFFFAOYSA-N
XLogP31.61
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001563.50
LogP ≤ 531.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene with MolForge

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Related Compounds

4-(3-benzyl-2,4-dimethylphenyl)dibenzofuran;1-N,6-N-bis(3-dibenzofuran-4-yl-2,6-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene
CID 157427911
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-4-amine
CID 135271698
1-bromodibenzofuran;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzofuran-1-amine;4-[4-[[4-(4-naphthalen-1-ylphenyl)phenyl]methyl]phenyl]dibenzofuran
CID 159126072
N-phenyl-N-[6-[4-(N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012296
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157079303
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59136875
N-phenyl-N-[6-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]dibenzofuran-4-amine
CID 118012557
N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine
CID 58461967
N-(4-bromophenyl)-N-(4-dibenzofuran-4-ylphenyl)-2-phenylaniline
CID 135165693
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 168804081
5-N-(4-dibenzofuran-4-ylphenyl)-1-N,3-N-dinaphthalen-1-yl-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118604838
N-(4-dibenzofuran-4-ylphenyl)-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170675432

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?
The IUPAC name of 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene (CID 160546019) is 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene.
What is the SMILES notation for 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?
The canonical SMILES for 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.c1ccc(Cc2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?
The InChIKey is QXLAXDHFKPNFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O2.C25H18O.C16H8Br2/c1-3-13-45(14-4-1)65(47-33-25-41(26-34-47)49-19-11-21-53-51-17-7-9-23-59(51)67-63(49)53)57-39-31-43-30-38-56-58(40-32-44-29-37-55(57)61(43)62(44)56)66(46-15-5-2-6-16-46)48-35-27-42(28-36-48)50-20-12-22-54-52-18-8-10-24-60(52)68-64(50)54;1-2-7-18(8-3-1)17-19-13-15-20(16-14-19)21-10-6-11-23-22-9-4-5-12-24(22)26-25(21)23;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-40H;1-16H,17H2;1-8H.
What are the key properties of 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene?
4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene has a molecular weight of 1563.50 g/mol, XLogP of 31.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphenyl)dibenzofuran;1-N,6-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene is sourced from PubChem (CID 160546019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).