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

C68H47N3O — CID 171417099

IUPAC3-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
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3cccc(N(c4ccccc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C68H47N3O/c1-5-22-48(23-6-1)59-36-13-14-37-60(59)49-24-19-31-53(44-49)71(58-42-43-62-61-38-15-16-39-63(61)68-67(65(62)47-58)64-40-17-18-41-66(64)72-68)57-35-21-34-56(46-57)70(52-29-11-4-12-30-52)55-33-20-32-54(45-55)69(50-25-7-2-8-26-50)51-27-9-3-10-28-51/h1-47H
InChIKeyVGANYPNIYQVYFB-UHFFFAOYSA-N
MW922.14 g/mol
LogP19.64
Rot. Bonds11

About 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

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 (PubChem CID 171417099) has the molecular formula C68H47N3O and a molecular weight of 922.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171417099
Molecular FormulaC68H47N3O
Molecular Weight922.14 g/mol
Exact Mass921.37
IUPAC Name3-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
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3cccc(N(c4ccccc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C68H47N3O/c1-5-22-48(23-6-1)59-36-13-14-37-60(59)49-24-19-31-53(44-49)71(58-42-43-62-61-38-15-16-39-63(61)68-67(65(62)47-58)64-40-17-18-41-66(64)72-68)57-35-21-34-56(46-57)70(52-29-11-4-12-30-52)55-33-20-32-54(45-55)69(50-25-7-2-8-26-50)51-27-9-3-10-28-51/h1-47H
InChIKeyVGANYPNIYQVYFB-UHFFFAOYSA-N
XLogP19.64
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.14
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-dibenzofuran-2-yl-3-dibenzofuran-4-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 134198198
N-(3-dibenzofuran-4-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 172502116
7-dibenzofuran-4-yl-N,N-diphenyltriphenylen-2-amine
CID 88884869
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
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
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
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
3-(4-dibenzofuran-4-yldibenzofuran-1-yl)-N,N-bis(4-phenylphenyl)aniline
CID 153447918
N-[4-(2-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-phenyl-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-amine
CID 176587643
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
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]chrysen-3-amine
CID 171399261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccccc2-c2cccc(N(c3cccc(N(c4ccccc4)c4cccc(N(c5ccccc5)c5ccccc5)c4)c3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is VGANYPNIYQVYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N3O/c1-5-22-48(23-6-1)59-36-13-14-37-60(59)49-24-19-31-53(44-49)71(58-42-43-62-61-38-15-16-39-63(61)68-67(65(62)47-58)64-40-17-18-41-66(64)72-68)57-35-21-34-56(46-57)70(52-29-11-4-12-30-52)55-33-20-32-54(45-55)69(50-25-7-2-8-26-50)51-27-9-3-10-28-51/h1-47H.
What are the key properties of 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?
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 has a molecular weight of 922.14 g/mol, XLogP of 19.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171417099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).