4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole

C99H50N18OS2 — CID 139484350

About 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole

4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 139484350) has the molecular formula C99H50N18OS2 and a molecular weight of 1571.75 g/mol. Its IUPAC name is 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 139484350
• Molecular Formula: C99H50N18OS2
• Molecular Weight: 1571.75 g/mol
• Exact Mass: 1570.39
• IUPAC Name: 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cc(-c6cccc(-c7ncc8c9ccccc9c9cnc(-c%10cc(-c%11cccc(-c%12ncc%13c%14ccccc%14c%14cnc(-c%15ccc%16sc%17nc%18ccccc%18n%17c%16c%15)nc%14c%13n%12)c%11)c%11nc%12sc%13ccccc%13n%12c%11c%10)nc9c8n7)c6)c6oc7nc8ccccc8n7c6c5)nc4c3n2)cc1
• InChI: InChI=1S/C99H50N18OS2/c1-2-18-51(19-3-1)91-100-45-67-59-24-4-8-28-63(59)71-50-105-96(113-88(71)84(67)108-91)58-41-66(90-80(44-58)115-75-32-12-10-30-73(75)106-97(115)118-90)53-21-17-23-55(39-53)93-102-47-69-62-27-7-9-29-64(62)72-49-104-95(112-89(72)87(69)110-93)57-40-65(83-79(43-57)117-77-34-14-15-35-81(77)119-99(117)114-83)52-20-16-22-54(38-52)92-101-46-68-60-25-5-6-26-61(60)70-48-103-94(111-86(70)85(68)109-92)56-36-37-82-78(42-56)116-76-33-13-11-31-74(76)107-98(116)120-82/h1-50H
• InChIKey: CHDWYQLIQAAZGH-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 219.72 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.75
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 139484350) is 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cc(-c6cccc(-c7ncc8c9ccccc9c9cnc(-c%10cc(-c%11cccc(-c%12ncc%13c%14ccccc%14c%14cnc(-c%15ccc%16sc%17nc%18ccccc%18n%17c%16c%15)nc%14c%13n%12)c%11)c%11nc%12sc%13ccccc%13n%12c%11c%10)nc9c8n7)c6)c6oc7nc8ccccc8n7c6c5)nc4c3n2)cc1.

What is the InChIKey of 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is CHDWYQLIQAAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H50N18OS2/c1-2-18-51(19-3-1)91-100-45-67-59-24-4-8-28-63(59)71-50-105-96(113-88(71)84(67)108-91)58-41-66(90-80(44-58)115-75-32-12-10-30-73(75)106-97(115)118-90)53-21-17-23-55(39-53)93-102-47-69-62-27-7-9-29-64(62)72-49-104-95(112-89(72)87(69)110-93)57-40-65(83-79(43-57)117-77-34-14-15-35-81(77)119-99(117)114-83)52-20-16-22-54(38-52)92-101-46-68-60-25-5-6-26-61(60)70-48-103-94(111-86(70)85(68)109-92)56-36-37-82-78(42-56)116-76-33-13-11-31-74(76)107-98(116)120-82/h1-50H.

What are the key properties of 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 1571.75 g/mol, XLogP of 23.72, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[17-[7-[3-[17-(benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]benzimidazolo[2,1-b][1,3]benzothiazol-9-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl]phenyl]-2-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 139484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).