12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine

C64H42N2O2 — CID 168855917

IUPAC12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c6c(cccc46)-c4c(cccc4N(c4ccccc4)c4ccccc4)O5)cc3)cc2)cc1
InChIInChI=1S/C64H42N2O2/c1-4-15-43(16-5-1)44-29-31-45(32-30-44)46-33-37-50(38-34-46)65(51-39-35-47(36-40-51)52-22-12-23-54-53-21-10-11-27-59(53)68-64(52)54)57-41-42-61-62-55(57)24-13-25-56(62)63-58(26-14-28-60(63)67-61)66(48-17-6-2-7-18-48)49-19-8-3-9-20-49/h1-42H
InChIKeyDKNRTKZSZFDLFQ-UHFFFAOYSA-N
MW871.05 g/mol
LogP18.45
Rot. Bonds9

About 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine

12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine (PubChem CID 168855917) has the molecular formula C64H42N2O2 and a molecular weight of 871.05 g/mol. Its IUPAC name is 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine.

Molecular Properties

Compound Name12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
PubChem CID168855917
Molecular FormulaC64H42N2O2
Molecular Weight871.05 g/mol
Exact Mass870.32
IUPAC Name12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c6c(cccc46)-c4c(cccc4N(c4ccccc4)c4ccccc4)O5)cc3)cc2)cc1
InChIInChI=1S/C64H42N2O2/c1-4-15-43(16-5-1)44-29-31-45(32-30-44)46-33-37-50(38-34-46)65(51-39-35-47(36-40-51)52-22-12-23-54-53-21-10-11-27-59(53)68-64(52)54)57-41-42-61-62-55(57)24-13-25-56(62)63-58(26-14-28-60(63)67-61)66(48-17-6-2-7-18-48)49-19-8-3-9-20-49/h1-42H
InChIKeyDKNRTKZSZFDLFQ-UHFFFAOYSA-N
XLogP18.45
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine with MolForge

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Related Compounds

12-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,6-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
CID 168855974
4-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-4-N,12-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,12-diamine
CID 168855820
3-N,3-N,12-N,12-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine
CID 168855613
N-(4-dibenzofuran-4-ylphenyl)-3-phenyl-2-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168788600
N-(4-dibenzofuran-4-ylphenyl)-1-(2-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177281522
N-(4-dibenzofuran-4-ylphenyl)-16-phenyl-N-(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-17-amine
CID 171433536
12-N-dibenzofuran-4-yl-6-N,6-N-diphenyl-12-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-6,12-diamine
CID 168855706
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-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-N-phenyldibenzofuran-4-amine
CID 122493254
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 168805440
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634

Frequently Asked Questions

What is the IUPAC name of 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The IUPAC name of 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine (CID 168855917) is 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine.
What is the SMILES notation for 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The canonical SMILES for 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c6c(cccc46)-c4c(cccc4N(c4ccccc4)c4ccccc4)O5)cc3)cc2)cc1.
What is the InChIKey of 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
The InChIKey is DKNRTKZSZFDLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O2/c1-4-15-43(16-5-1)44-29-31-45(32-30-44)46-33-37-50(38-34-46)65(51-39-35-47(36-40-51)52-22-12-23-54-53-21-10-11-27-59(53)68-64(52)54)57-41-42-61-62-55(57)24-13-25-56(62)63-58(26-14-28-60(63)67-61)66(48-17-6-2-7-18-48)49-19-8-3-9-20-49/h1-42H.
What are the key properties of 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine?
12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine has a molecular weight of 871.05 g/mol, XLogP of 18.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-(4-dibenzofuran-4-ylphenyl)-3-N,3-N-diphenyl-12-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-3,12-diamine is sourced from PubChem (CID 168855917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).