9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

C76H65N5O6S — CID 140920211

IUPAC9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2cccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccccc4)c4ccccc4c23)cc1
InChIInChI=1S/C76H65N5O6S/c1-4-13-58(14-5-1)80(63-31-36-68-72(52-63)88-73-53-71(66-21-10-11-22-67(66)74(68)73)81(59-15-6-2-7-16-59)60-17-8-3-9-18-60)62-20-12-19-61(51-62)79-39-41-82-43-45-84-47-49-86-64-32-25-54(26-33-64)69-37-29-56-23-24-57-30-38-70(78-76(57)75(56)77-69)55-27-34-65(35-28-55)87-50-48-85-46-44-83-42-40-79/h1-38,51-53H,39-50H2
InChIKeyGWANBZOPZKERQP-UHFFFAOYSA-N
MW1176.45 g/mol
LogP17.92
Rot. Bonds7

About 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine

9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (PubChem CID 140920211) has the molecular formula C76H65N5O6S and a molecular weight of 1176.45 g/mol. Its IUPAC name is 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.

Molecular Properties

Compound Name9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
PubChem CID140920211
Molecular FormulaC76H65N5O6S
Molecular Weight1176.45 g/mol
Exact Mass1175.47
IUPAC Name9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
SMILESc1ccc(N(c2cccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccccc4)c4ccccc4c23)cc1
InChIInChI=1S/C76H65N5O6S/c1-4-13-58(14-5-1)80(63-31-36-68-72(52-63)88-73-53-71(66-21-10-11-22-67(66)74(68)73)81(59-15-6-2-7-16-59)60-17-8-3-9-18-60)62-20-12-19-61(51-62)79-39-41-82-43-45-84-47-49-86-64-32-25-54(26-33-64)69-37-29-56-23-24-57-30-38-70(78-76(57)75(56)77-69)55-27-34-65(35-28-55)87-50-48-85-46-44-83-42-40-79/h1-38,51-53H,39-50H2
InChIKeyGWANBZOPZKERQP-UHFFFAOYSA-N
XLogP17.92
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.45
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The IUPAC name of 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine (CID 140920211) is 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine.
What is the SMILES notation for 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The canonical SMILES for 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is c1ccc(N(c2cccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)c2ccc3c(c2)sc2cc(N(c4ccccc4)c4ccccc4)c4ccccc4c23)cc1.
What is the InChIKey of 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
The InChIKey is GWANBZOPZKERQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H65N5O6S/c1-4-13-58(14-5-1)80(63-31-36-68-72(52-63)88-73-53-71(66-21-10-11-22-67(66)74(68)73)81(59-15-6-2-7-16-59)60-17-8-3-9-18-60)62-20-12-19-61(51-62)79-39-41-82-43-45-84-47-49-86-64-32-25-54(26-33-64)69-37-29-56-23-24-57-30-38-70(78-76(57)75(56)77-69)55-27-34-65(35-28-55)87-50-48-85-46-44-83-42-40-79/h1-38,51-53H,39-50H2.
What are the key properties of 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine?
9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine has a molecular weight of 1176.45 g/mol, XLogP of 17.92, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)phenyl]-5-N,5-N,9-N-triphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine is sourced from PubChem (CID 140920211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).