10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine

C58H38N2OS — CID 168855499

IUPAC10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4cccc5c4c3Oc3cc(N(c4ccccc4)c4ccccc4)ccc3-5)cc2)cc1
InChIInChI=1S/C58H38N2OS/c1-4-14-39(15-5-1)40-26-31-45(32-27-40)60(46-33-28-41(29-34-46)48-22-13-24-52-50-21-10-11-25-55(50)62-58(48)52)53-37-30-42-16-12-23-51-49-36-35-47(38-54(49)61-57(53)56(42)51)59(43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-38H
InChIKeyXPESTVXTMLWVLZ-UHFFFAOYSA-N
MW811.02 g/mol
LogP17.25
Rot. Bonds8

About 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine

10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine (PubChem CID 168855499) has the molecular formula C58H38N2OS and a molecular weight of 811.02 g/mol. Its IUPAC name is 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine.

Molecular Properties

Compound Name10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
PubChem CID168855499
Molecular FormulaC58H38N2OS
Molecular Weight811.02 g/mol
Exact Mass810.27
IUPAC Name10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4cccc5c4c3Oc3cc(N(c4ccccc4)c4ccccc4)ccc3-5)cc2)cc1
InChIInChI=1S/C58H38N2OS/c1-4-14-39(15-5-1)40-26-31-45(32-27-40)60(46-33-28-41(29-34-46)48-22-13-24-52-50-21-10-11-25-55(50)62-58(48)52)53-37-30-42-16-12-23-51-49-36-35-47(38-54(49)61-57(53)56(42)51)59(43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-38H
InChIKeyXPESTVXTMLWVLZ-UHFFFAOYSA-N
XLogP17.25
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine with MolForge

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Related Compounds

5-N,5-N-diphenyl-10-N,10-N-bis[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
CID 168855923
N-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-N-(4-phenylphenyl)-8-oxapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaen-5-amine
CID 176598062
N-(4-dibenzothiophen-4-ylphenyl)-17-phenyl-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-11-amine
CID 176597892
5-N,5-N,10-N,10-N-tetraphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
CID 168855554
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 58462027
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-18-phenyl-N-(4-phenylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-11-amine
CID 176598300
10-N,10-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,5-N-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine
CID 168855840
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
4-N,4-N,10-N-triphenyl-10-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-4,10-diamine
CID 168855786
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-[4-(3,5-diphenylphenyl)phenyl]naphthalen-1-amine
CID 88988857

Frequently Asked Questions

What is the IUPAC name of 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?
The IUPAC name of 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine (CID 168855499) is 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine.
What is the SMILES notation for 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?
The canonical SMILES for 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine is c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4cccc5c4c3Oc3cc(N(c4ccccc4)c4ccccc4)ccc3-5)cc2)cc1.
What is the InChIKey of 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?
The InChIKey is XPESTVXTMLWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2OS/c1-4-14-39(15-5-1)40-26-31-45(32-27-40)60(46-33-28-41(29-34-46)48-22-13-24-52-50-21-10-11-25-55(50)62-58(48)52)53-37-30-42-16-12-23-51-49-36-35-47(38-54(49)61-57(53)56(42)51)59(43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-38H.
What are the key properties of 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine?
10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine has a molecular weight of 811.02 g/mol, XLogP of 17.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(4-dibenzothiophen-4-ylphenyl)-5-N,5-N-diphenyl-10-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-5,10-diamine is sourced from PubChem (CID 168855499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).