5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine

C58H34N2O2S2 — CID 118027732

IUPAC5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine
SMILESc1ccc(N(c2ccc3c(c2)Oc2ccc4c5c(ccc-3c25)Oc2cc(N(c3ccccc3)c3ccc5c(c3)sc3ccccc35)ccc2-4)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C58H34N2O2S2/c1-3-11-35(12-4-1)59(39-21-25-45-43-15-7-9-17-53(43)63-55(45)33-39)37-19-23-41-47-27-30-50-58-48(28-29-49(57(47)58)61-51(41)31-37)42-24-20-38(32-52(42)62-50)60(36-13-5-2-6-14-36)40-22-26-46-44-16-8-10-18-54(44)64-56(46)34-40/h1-34H
InChIKeyNBLMZKIOPVIZJI-UHFFFAOYSA-N
MW855.06 g/mol
LogP18.06
Rot. Bonds6

About 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine

5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine (PubChem CID 118027732) has the molecular formula C58H34N2O2S2 and a molecular weight of 855.06 g/mol. Its IUPAC name is 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine.

Molecular Properties

Compound Name5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine
PubChem CID118027732
Molecular FormulaC58H34N2O2S2
Molecular Weight855.06 g/mol
Exact Mass854.21
IUPAC Name5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine
SMILESc1ccc(N(c2ccc3c(c2)Oc2ccc4c5c(ccc-3c25)Oc2cc(N(c3ccccc3)c3ccc5c(c3)sc3ccccc35)ccc2-4)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C58H34N2O2S2/c1-3-11-35(12-4-1)59(39-21-25-45-43-15-7-9-17-53(43)63-55(45)33-39)37-19-23-41-47-27-30-50-58-48(28-29-49(57(47)58)61-51(41)31-37)42-24-20-38(32-52(42)62-50)60(36-13-5-2-6-14-36)40-22-26-46-44-16-8-10-18-54(44)64-56(46)34-40/h1-34H
InChIKeyNBLMZKIOPVIZJI-UHFFFAOYSA-N
XLogP18.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine?
The IUPAC name of 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine (CID 118027732) is 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine.
What is the SMILES notation for 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine?
The canonical SMILES for 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine is c1ccc(N(c2ccc3c(c2)Oc2ccc4c5c(ccc-3c25)Oc2cc(N(c3ccccc3)c3ccc5c(c3)sc3ccccc35)ccc2-4)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine?
The InChIKey is NBLMZKIOPVIZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O2S2/c1-3-11-35(12-4-1)59(39-21-25-45-43-15-7-9-17-53(43)63-55(45)33-39)37-19-23-41-47-27-30-50-58-48(28-29-49(57(47)58)61-51(41)31-37)42-24-20-38(32-52(42)62-50)60(36-13-5-2-6-14-36)40-22-26-46-44-16-8-10-18-54(44)64-56(46)34-40/h1-34H.
What are the key properties of 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine?
5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine has a molecular weight of 855.06 g/mol, XLogP of 18.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,16-N-di(dibenzothiophen-3-yl)-5-N,16-N-diphenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13(18),14,16,20(24),21-undecaene-5,16-diamine is sourced from PubChem (CID 118027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).