N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine

C64H39N3O2 — CID 159182960

IUPACN-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine
SMILESc1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cccc6oc7ccccc7c56)cc4)cc3c3cc4c5ccccc5c5ccccc5n4c32)cc1
InChIInChI=1S/C64H39N3O2/c1-2-14-43(15-3-1)66-56-37-32-42(38-53(56)54-39-58-49-18-5-4-16-47(49)48-17-6-9-23-55(48)67(58)64(54)66)40-28-33-44(34-29-40)65(57-24-13-27-61-62(57)52-20-8-11-26-60(52)68-61)45-35-30-41(31-36-45)46-21-12-22-51-50-19-7-10-25-59(50)69-63(46)51/h1-39H
InChIKeyKNDARJJLRMCOFV-UHFFFAOYSA-N
MW882.03 g/mol
LogP17.95
Rot. Bonds6

About N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine

N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine (PubChem CID 159182960) has the molecular formula C64H39N3O2 and a molecular weight of 882.03 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine
PubChem CID159182960
Molecular FormulaC64H39N3O2
Molecular Weight882.03 g/mol
Exact Mass881.30
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine
SMILESc1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cccc6oc7ccccc7c56)cc4)cc3c3cc4c5ccccc5c5ccccc5n4c32)cc1
InChIInChI=1S/C64H39N3O2/c1-2-14-43(15-3-1)66-56-37-32-42(38-53(56)54-39-58-49-18-5-4-16-47(49)48-17-6-9-23-55(48)67(58)64(54)66)40-28-33-44(34-29-40)65(57-24-13-27-61-62(57)52-20-8-11-26-60(52)68-61)45-35-30-41(31-36-45)46-21-12-22-51-50-19-7-10-25-59(50)69-63(46)51/h1-39H
InChIKeyKNDARJJLRMCOFV-UHFFFAOYSA-N
XLogP17.95
TPSA38.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.03
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine (CID 159182960) is N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine is c1ccc(-n2c3ccc(-c4ccc(N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cccc6oc7ccccc7c56)cc4)cc3c3cc4c5ccccc5c5ccccc5n4c32)cc1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine?
The InChIKey is KNDARJJLRMCOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3O2/c1-2-14-43(15-3-1)66-56-37-32-42(38-53(56)54-39-58-49-18-5-4-16-47(49)48-17-6-9-23-55(48)67(58)64(54)66)40-28-33-44(34-29-40)65(57-24-13-27-61-62(57)52-20-8-11-26-60(52)68-61)45-35-30-41(31-36-45)46-21-12-22-51-50-19-7-10-25-59(50)69-63(46)51/h1-39H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine has a molecular weight of 882.03 g/mol, XLogP of 17.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-[4-(16-phenyl-14,16-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 159182960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).