5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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

C80H50N2O3 — CID 121260395

IUPAC5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)oc3c5ccc(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)cc5c5ccccc5c43)c3cccc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C80H50N2O3/c1-5-21-51(22-6-1)55-43-56(52-23-7-2-8-24-52)46-61(45-55)81(72-35-19-33-67-64-30-15-17-37-74(64)83-78(67)72)59-39-41-69-71(49-59)63-29-13-14-32-66(63)77-70-42-40-60(50-76(70)85-80(69)77)82(73-36-20-34-68-65-31-16-18-38-75(65)84-79(68)73)62-47-57(53-25-9-3-10-26-53)44-58(48-62)54-27-11-4-12-28-54/h1-50H
InChIKeyCXRKPHXPSNKJKQ-UHFFFAOYSA-N
MW1087.29 g/mol
LogP23.30
Rot. Bonds10

About 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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

5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 (PubChem CID 121260395) has the molecular formula C80H50N2O3 and a molecular weight of 1087.29 g/mol. Its IUPAC name is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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.

Molecular Properties

Compound Name5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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
PubChem CID121260395
Molecular FormulaC80H50N2O3
Molecular Weight1087.29 g/mol
Exact Mass1086.38
IUPAC Name5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)oc3c5ccc(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)cc5c5ccccc5c43)c3cccc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C80H50N2O3/c1-5-21-51(22-6-1)55-43-56(52-23-7-2-8-24-52)46-61(45-55)81(72-35-19-33-67-64-30-15-17-37-74(64)83-78(67)72)59-39-41-69-71(49-59)63-29-13-14-32-66(63)77-70-42-40-60(50-76(70)85-80(69)77)82(73-36-20-34-68-65-31-16-18-38-75(65)84-79(68)73)62-47-57(53-25-9-3-10-26-53)44-58(48-62)54-27-11-4-12-28-54/h1-50H
InChIKeyCXRKPHXPSNKJKQ-UHFFFAOYSA-N
XLogP23.30
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.29
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 with MolForge

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Related Compounds

5-N-dibenzofuran-4-yl-18-N-(6,7-dihydrodibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 134351243
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-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 121260528
N-dibenzofuran-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 121241788
N-dibenzofuran-3-yl-N-triphenylen-2-yldibenzofuran-4-amine
CID 166845761
18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-5-N-(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 121260290
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-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 121260388
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
6-N,18-N-di(dibenzofuran-4-yl)-6-N,18-N-diphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene-6,18-diamine
CID 162475564
N-(3-dibenzofuran-1-yl-5-phenylphenyl)-N-phenanthren-3-yldibenzofuran-4-amine
CID 168810051
N-dibenzofuran-1-yl-N-(2-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-5-amine
CID 130464712
N-dibenzofuran-1-yl-N-(2-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 130465131
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918

Frequently Asked Questions

What is the IUPAC name of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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?
The IUPAC name of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 121260395) is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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.
What is the SMILES notation for 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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?
The canonical SMILES for 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)oc3c5ccc(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6cccc7c6oc6ccccc67)cc5c5ccccc5c43)c3cccc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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?
The InChIKey is CXRKPHXPSNKJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H50N2O3/c1-5-21-51(22-6-1)55-43-56(52-23-7-2-8-24-52)46-61(45-55)81(72-35-19-33-67-64-30-15-17-37-74(64)83-78(67)72)59-39-41-69-71(49-59)63-29-13-14-32-66(63)77-70-42-40-60(50-76(70)85-80(69)77)82(73-36-20-34-68-65-31-16-18-38-75(65)84-79(68)73)62-47-57(53-25-9-3-10-26-53)44-58(48-62)54-27-11-4-12-28-54/h1-50H.
What are the key properties of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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?
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 has a molecular weight of 1087.29 g/mol, XLogP of 23.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(3,5-diphenylphenyl)-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 is sourced from PubChem (CID 121260395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).