12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole

C71H41I2N3OS2 — CID 163855017

About 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole

12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 163855017) has the molecular formula C71H41I2N3OS2 and a molecular weight of 1270.07 g/mol. Its IUPAC name is 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 163855017
• Molecular Formula: C71H41I2N3OS2
• Molecular Weight: 1270.07 g/mol
• Exact Mass: 1269.08
• IUPAC Name: 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole
• SMILES: Cc1cccc(-n2c3cc(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(C6=CC=IC=C6)c54)ccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10ccccc%10oc9c8n(C8=CC=IC=C8)c7c6)ccc5sc4c32)c1
• InChI: InChI=1S/C71H41I2N3OS2/c1-40-7-6-8-47(35-40)76-62-38-43(44-15-19-52-57-24-21-54-48-9-2-4-11-60(48)74(45-27-31-72-32-28-45)67(54)70(57)79-65(52)39-44)14-18-50(62)55-22-25-58-59-36-41(16-26-64(59)78-71(58)68(55)76)42-13-17-49-53-20-23-56-51-10-3-5-12-63(51)77-69(56)66(53)75(61(49)37-42)46-29-33-73-34-30-46/h2-39H,1H3
• InChIKey: OXOFESDELAVPJJ-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 27.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.07
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole (CID 163855017) is 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole is Cc1cccc(-n2c3cc(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(C6=CC=IC=C6)c54)ccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10ccccc%10oc9c8n(C8=CC=IC=C8)c7c6)ccc5sc4c32)c1.

What is the InChIKey of 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is OXOFESDELAVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H41I2N3OS2/c1-40-7-6-8-47(35-40)76-62-38-43(44-15-19-52-57-24-21-54-48-9-2-4-11-60(48)74(45-27-31-72-32-28-45)67(54)70(57)79-65(52)39-44)14-18-50(62)55-22-25-58-59-36-41(16-26-64(59)78-71(58)68(55)76)42-13-17-49-53-20-23-56-51-10-3-5-12-63(51)77-69(56)66(53)75(61(49)37-42)46-29-33-73-34-30-46/h2-39H,1H3.

What are the key properties of 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole?

12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 1270.07 g/mol, XLogP of 21.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-2-[2-[12-(1λ3-iodacyclohexa-1,3,5-trien-4-yl)-[1]benzothiolo[2,3-a]carbazol-9-yl]-12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163855017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).