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

C58H38N2O3 — CID 121260388

IUPAC5-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
SMILESCc1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccc(C)cc5)c5cccc6c5oc5ccccc56)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H38N2O3/c1-35-21-25-37(26-22-35)59(50-17-9-15-45-42-12-5-7-19-52(42)61-56(45)50)39-29-31-47-49(33-39)41-11-3-4-14-44(41)55-48-32-30-40(34-54(48)63-58(47)55)60(38-27-23-36(2)24-28-38)51-18-10-16-46-43-13-6-8-20-53(43)62-57(46)51/h3-34H,1-2H3
InChIKeyQEYARHKPRDLWTC-UHFFFAOYSA-N
MW810.95 g/mol
LogP17.25
Rot. Bonds6

About 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

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 (PubChem CID 121260388) has the molecular formula C58H38N2O3 and a molecular weight of 810.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID121260388
Molecular FormulaC58H38N2O3
Molecular Weight810.95 g/mol
Exact Mass810.29
IUPAC Name5-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
SMILESCc1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccc(C)cc5)c5cccc6c5oc5ccccc56)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C58H38N2O3/c1-35-21-25-37(26-22-35)59(50-17-9-15-45-42-12-5-7-19-52(42)61-56(45)50)39-29-31-47-49(33-39)41-11-3-4-14-44(41)55-48-32-30-40(34-54(48)63-58(47)55)60(38-27-23-36(2)24-28-38)51-18-10-16-46-43-13-6-8-20-53(43)62-57(46)51/h3-34H,1-2H3
InChIKeyQEYARHKPRDLWTC-UHFFFAOYSA-N
XLogP17.25
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.95
LogP ≤ 517.25
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(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 with MolForge

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Related Compounds

5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-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 121260427
N-dibenzofuran-3-yl-N-triphenylen-2-yldibenzofuran-4-amine
CID 166845761
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
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397
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
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(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
1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
CID 171416978
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
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-2-N,4-N-diphenyl-4-N-[3-(N-phenylanilino)phenyl]dibenzofuran-2,4-diamine
CID 171417073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc3c(c2)oc2c4ccc(N(c5ccc(C)cc5)c5cccc6c5oc5ccccc56)cc4c4ccccc4c32)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is QEYARHKPRDLWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O3/c1-35-21-25-37(26-22-35)59(50-17-9-15-45-42-12-5-7-19-52(42)61-56(45)50)39-29-31-47-49(33-39)41-11-3-4-14-44(41)55-48-32-30-40(34-54(48)63-58(47)55)60(38-27-23-36(2)24-28-38)51-18-10-16-46-43-13-6-8-20-53(43)62-57(46)51/h3-34H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 810.95 g/mol, XLogP of 17.25, 6 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(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 is sourced from PubChem (CID 121260388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).