12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C70H58N8OS+2 — CID 58722706

IUPAC12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCCC(CC)Cc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)ccc1Sc1ccc2[n+](c1)-c1cccc[n+]1C2
InChIInChI=1S/C70H58N8OS/c1-3-5-20-48(4-2)41-49-45-58(37-39-66(49)80-59-38-34-56-46-74-40-19-18-31-67(74)75(56)47-59)79-57-35-32-55(33-36-57)78-65-30-17-14-27-62(65)73-70(78)52-43-50(68-71-60-25-12-15-28-63(60)76(68)53-21-8-6-9-22-53)42-51(44-52)69-72-61-26-13-16-29-64(61)77(69)54-23-10-7-11-24-54/h6-19,21-40,42-45,47-48H,3-5,20,41,46H2,1-2H3/q+2
InChIKeyZCKRUUWEXBZYSR-UHFFFAOYSA-N
MW1059.36 g/mol
LogP16.33
Rot. Bonds16

About 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58722706) has the molecular formula C70H58N8OS+2 and a molecular weight of 1059.36 g/mol. Its IUPAC name is 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58722706
Molecular FormulaC70H58N8OS+2
Molecular Weight1059.36 g/mol
Exact Mass1058.44
IUPAC Name12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCCC(CC)Cc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)ccc1Sc1ccc2[n+](c1)-c1cccc[n+]1C2
InChIInChI=1S/C70H58N8OS/c1-3-5-20-48(4-2)41-49-45-58(37-39-66(49)80-59-38-34-56-46-74-40-19-18-31-67(74)75(56)47-59)79-57-35-32-55(33-36-57)78-65-30-17-14-27-62(65)73-70(78)52-43-50(68-71-60-25-12-15-28-63(60)76(68)53-21-8-6-9-22-53)42-51(44-52)69-72-61-26-13-16-29-64(61)77(69)54-23-10-7-11-24-54/h6-19,21-40,42-45,47-48H,3-5,20,41,46H2,1-2H3/q+2
InChIKeyZCKRUUWEXBZYSR-UHFFFAOYSA-N
XLogP16.33
TPSA70.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.36
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58722706) is 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CCCCC(CC)Cc1cc(Oc2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccccc5)cc(-c5nc6ccccc6n5-c5ccccc5)c4)nc4ccccc43)cc2)ccc1Sc1ccc2[n+](c1)-c1cccc[n+]1C2.
What is the InChIKey of 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ZCKRUUWEXBZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H58N8OS/c1-3-5-20-48(4-2)41-49-45-58(37-39-66(49)80-59-38-34-56-46-74-40-19-18-31-67(74)75(56)47-59)79-57-35-32-55(33-36-57)78-65-30-17-14-27-62(65)73-70(78)52-43-50(68-71-60-25-12-15-28-63(60)76(68)53-21-8-6-9-22-53)42-51(44-52)69-72-61-26-13-16-29-64(61)77(69)54-23-10-7-11-24-54/h6-19,21-40,42-45,47-48H,3-5,20,41,46H2,1-2H3/q+2.
What are the key properties of 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1059.36 g/mol, XLogP of 16.33, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenoxy]-2-(2-ethylhexyl)phenyl]sulfanyl-1,7-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).