3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C62H40N2O2 — CID 134471561

IUPAC3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3)cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)cc1
InChIInChI=1S/C62H40N2O2/c1-4-16-45(17-5-1)63(46-18-6-2-7-19-46)49-36-44(37-50(39-49)64(47-20-8-3-9-21-47)48-33-34-54-53-24-14-15-27-58(53)65-60(54)40-48)42-30-28-41(29-31-42)43-32-35-59-57(38-43)61-55-25-12-10-22-51(55)52-23-11-13-26-56(52)62(61)66-59/h1-40H
InChIKeyCRZAETBAMNUEQX-UHFFFAOYSA-N
MW845.01 g/mol
LogP18.07
Rot. Bonds8

About 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 134471561) has the molecular formula C62H40N2O2 and a molecular weight of 845.01 g/mol. Its IUPAC name is 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID134471561
Molecular FormulaC62H40N2O2
Molecular Weight845.01 g/mol
Exact Mass844.31
IUPAC Name3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3)cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)cc1
InChIInChI=1S/C62H40N2O2/c1-4-16-45(17-5-1)63(46-18-6-2-7-19-46)49-36-44(37-50(39-49)64(47-20-8-3-9-21-47)48-33-34-54-53-24-14-15-27-58(53)65-60(54)40-48)42-30-28-41(29-31-42)43-32-35-59-57(38-43)61-55-25-12-10-22-51(55)52-23-11-13-26-56(52)62(61)66-59/h1-40H
InChIKeyCRZAETBAMNUEQX-UHFFFAOYSA-N
XLogP18.07
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.01
LogP ≤ 518.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine with MolForge

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Related Compounds

N,N-bis(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
CID 130465201
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
1-N,3-N,5-N-tris(4-dibenzofuran-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605062
N-(4-dibenzofuran-2-ylphenyl)-N-(3,5-diphenylphenyl)triphenylen-2-amine
CID 118214562
4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158006523
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 176616609
N-dibenzofuran-3-yl-N,17-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-amine
CID 171433648
3-N,3-N-bis(4-dibenzofuran-2-ylphenyl)-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605075
N,N-bis(4-dibenzofuran-2-ylphenyl)-3-triphenylen-2-ylaniline
CID 118214693
N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,3-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161375277

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 134471561) is 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5oc6c7ccccc7c7ccccc7c6c5c4)cc3)cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)c2)cc1.
What is the InChIKey of 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is CRZAETBAMNUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2O2/c1-4-16-45(17-5-1)63(46-18-6-2-7-19-46)49-36-44(37-50(39-49)64(47-20-8-3-9-21-47)48-33-34-54-53-24-14-15-27-58(53)65-60(54)40-48)42-30-28-41(29-31-42)43-32-35-59-57(38-43)61-55-25-12-10-22-51(55)52-23-11-13-26-56(52)62(61)66-59/h1-40H.
What are the key properties of 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 845.01 g/mol, XLogP of 18.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 134471561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).