18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine

C62H42N2O2 — CID 122677274

IUPAC18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine
SMILESC1=CC(c2ccc(-c3ccc4c(c3)oc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)CC=C1N(c1ccccc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C62H42N2O2/c1-4-15-45(16-5-1)63(46-17-6-2-7-18-46)49-36-38-54-56(40-49)50-21-10-11-23-52(50)60-55-37-33-44(39-59(55)66-62(54)60)43-29-27-41(28-30-43)42-31-34-48(35-32-42)64(47-19-8-3-9-20-47)57-25-14-24-53-51-22-12-13-26-58(51)65-61(53)57/h1-31,33-40,42H,32H2
InChIKeySMELVFFGKYRAER-UHFFFAOYSA-N
MW847.03 g/mol
LogP17.69
Rot. Bonds8

About 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine

18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine (PubChem CID 122677274) has the molecular formula C62H42N2O2 and a molecular weight of 847.03 g/mol. Its IUPAC name is 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine.

Molecular Properties

Compound Name18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine
PubChem CID122677274
Molecular FormulaC62H42N2O2
Molecular Weight847.03 g/mol
Exact Mass846.32
IUPAC Name18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine
SMILESC1=CC(c2ccc(-c3ccc4c(c3)oc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)CC=C1N(c1ccccc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C62H42N2O2/c1-4-15-45(16-5-1)63(46-17-6-2-7-18-46)49-36-38-54-56(40-49)50-21-10-11-23-52(50)60-55-37-33-44(39-59(55)66-62(54)60)43-29-27-41(28-30-43)42-31-34-48(35-32-42)64(47-19-8-3-9-20-47)57-25-14-24-53-51-22-12-13-26-58(51)65-61(53)57/h1-31,33-40,42H,32H2
InChIKeySMELVFFGKYRAER-UHFFFAOYSA-N
XLogP17.69
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine with MolForge

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Related Compounds

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CID 167114371
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-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-triphenylen-2-yldibenzofuran-4-amine
CID 144660759
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-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-decaen-5-amine
CID 121260370
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
7-(7-dibenzofuran-3-yldibenzofuran-3-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 174244796
4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-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-decaen-5-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(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 158006523
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
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
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-phenyl-N-[4-(5-phenylnaphtho[2,1-b][1]benzofuran-9-yl)phenyl]dibenzofuran-4-amine
CID 176808337
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744

Frequently Asked Questions

What is the IUPAC name of 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine?
The IUPAC name of 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine (CID 122677274) is 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine.
What is the SMILES notation for 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine?
The canonical SMILES for 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine is C1=CC(c2ccc(-c3ccc4c(c3)oc3c5ccc(N(c6ccccc6)c6ccccc6)cc5c5ccccc5c43)cc2)CC=C1N(c1ccccc1)c1cccc2c1oc1ccccc12.
What is the InChIKey of 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine?
The InChIKey is SMELVFFGKYRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2O2/c1-4-15-45(16-5-1)63(46-17-6-2-7-18-46)49-36-38-54-56(40-49)50-21-10-11-23-52(50)60-55-37-33-44(39-59(55)66-62(54)60)43-29-27-41(28-30-43)42-31-34-48(35-32-42)64(47-19-8-3-9-20-47)57-25-14-24-53-51-22-12-13-26-58(51)65-61(53)57/h1-31,33-40,42H,32H2.
What are the key properties of 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine?
18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine has a molecular weight of 847.03 g/mol, XLogP of 17.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[4-(N-dibenzofuran-4-ylanilino)cyclohexa-2,4-dien-1-yl]phenyl]-N,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-decaen-5-amine is sourced from PubChem (CID 122677274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).