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

C64H40N2O3 — CID 168855820

IUPAC4-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
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(c24)O3)cc1
InChIInChI=1S/C64H40N2O3/c1-3-14-43(15-4-1)65(45-32-28-41(29-33-45)48-20-11-23-53-50-18-7-9-26-58(50)68-63(48)53)47-36-38-60-56(40-47)52-22-13-25-55-57(37-39-61(67-60)62(52)55)66(44-16-5-2-6-17-44)46-34-30-42(31-35-46)49-21-12-24-54-51-19-8-10-27-59(51)69-64(49)54/h1-40H
InChIKeyDDMULFMIGVVRNN-UHFFFAOYSA-N
MW885.04 g/mol
LogP18.68
Rot. Bonds8

About 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

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 (PubChem CID 168855820) has the molecular formula C64H40N2O3 and a molecular weight of 885.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID168855820
Molecular FormulaC64H40N2O3
Molecular Weight885.04 g/mol
Exact Mass884.30
IUPAC Name4-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
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(c24)O3)cc1
InChIInChI=1S/C64H40N2O3/c1-3-14-43(15-4-1)65(45-32-28-41(29-33-45)48-20-11-23-53-50-18-7-9-26-58(50)68-63(48)53)47-36-38-60-56(40-47)52-22-13-25-55-57(37-39-61(67-60)62(52)55)66(44-16-5-2-6-17-44)46-34-30-42(31-35-46)49-21-12-24-54-51-19-8-10-27-59(51)69-64(49)54/h1-40H
InChIKeyDDMULFMIGVVRNN-UHFFFAOYSA-N
XLogP18.68
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-N-(4-dibenzofuran-4-ylphenyl)-10-N,10-N-diphenyl-4-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
CID 168855688
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,4-N,12-N,12-N-tetraphenyl-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 168855914
4-N,10-N-bis(4-dibenzofuran-4-ylphenyl)-4-N,10-N-bis(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
CID 166900814
11-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-N-diphenyl-11-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine
CID 166900401
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
12-N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-12-N-(4-dibenzofuran-4-ylphenyl)-4-N,4-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 168855472
N,N-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-amine
CID 168855726
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
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
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)-c2cccc4c(N(c5ccccc5)c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc(c24)O3)cc1.
What is the InChIKey of 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?
The InChIKey is DDMULFMIGVVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2O3/c1-3-14-43(15-4-1)65(45-32-28-41(29-33-45)48-20-11-23-53-50-18-7-9-26-58(50)68-63(48)53)47-36-38-60-56(40-47)52-22-13-25-55-57(37-39-61(67-60)62(52)55)66(44-16-5-2-6-17-44)46-34-30-42(31-35-46)49-21-12-24-54-51-19-8-10-27-59(51)69-64(49)54/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 885.04 g/mol, XLogP of 18.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168855820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).