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

C62H41N3O2 — CID 171417073

IUPAC2-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
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c6ccccc6c6oc7ccccc7c6c5c4)cc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C62H41N3O2/c1-5-20-42(21-6-1)63(43-22-7-2-8-23-43)46-28-19-29-47(38-46)65(45-26-11-4-12-27-45)57-41-49(40-56-52-31-15-17-34-58(52)66-61(56)57)64(44-24-9-3-10-25-44)48-36-37-51-50-30-13-14-32-53(50)62-60(55(51)39-48)54-33-16-18-35-59(54)67-62/h1-41H
InChIKeyJYVTXZPCSQDMJJ-UHFFFAOYSA-N
MW860.03 g/mol
LogP18.20
Rot. Bonds9

About 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

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 (PubChem CID 171417073) has the molecular formula C62H41N3O2 and a molecular weight of 860.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171417073
Molecular FormulaC62H41N3O2
Molecular Weight860.03 g/mol
Exact Mass859.32
IUPAC Name2-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
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c6ccccc6c6oc7ccccc7c6c5c4)cc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C62H41N3O2/c1-5-20-42(21-6-1)63(43-22-7-2-8-23-43)46-28-19-29-47(38-46)65(45-26-11-4-12-27-45)57-41-49(40-56-52-31-15-17-34-58(52)66-61(56)57)64(44-24-9-3-10-25-44)48-36-37-51-50-30-13-14-32-53(50)62-60(55(51)39-48)54-33-16-18-35-59(54)67-62/h1-41H
InChIKeyJYVTXZPCSQDMJJ-UHFFFAOYSA-N
XLogP18.20
TPSA36.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.03
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-N-[3-[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)-3-(2-phenylphenyl)anilino]phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171417099
6-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,2-N,4-N,4-N,6-N-pentakis-phenylpyridine-2,4,6-triamine
CID 171416958
6-N-dibenzofuran-2-yl-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 167208512
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
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)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
CID 171417009
1-N-[3-carbazol-9-yl-5-(N-phenylanilino)phenyl]-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)-3-N,3-N,4-triphenylbenzene-1,3-diamine
CID 171416950
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
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
N-dibenzofuran-3-yl-N-triphenylen-2-yldibenzofuran-4-amine
CID 166845761
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c6ccccc6c6oc7ccccc7c6c5c4)cc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JYVTXZPCSQDMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3O2/c1-5-20-42(21-6-1)63(43-22-7-2-8-23-43)46-28-19-29-47(38-46)65(45-26-11-4-12-27-45)57-41-49(40-56-52-31-15-17-34-58(52)66-61(56)57)64(44-24-9-3-10-25-44)48-36-37-51-50-30-13-14-32-53(50)62-60(55(51)39-48)54-33-16-18-35-59(54)67-62/h1-41H.
What are the key properties of 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?
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 has a molecular weight of 860.03 g/mol, XLogP of 18.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171417073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).