4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

C70H48N8S — CID 155483236

About 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine

4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (PubChem CID 155483236) has the molecular formula C70H48N8S and a molecular weight of 1033.28 g/mol. Its IUPAC name is 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.

Molecular Properties

• Compound Name: 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
• PubChem CID: 155483236
• Molecular Formula: C70H48N8S
• Molecular Weight: 1033.28 g/mol
• Exact Mass: 1032.37
• IUPAC Name: 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine
• SMILES: Cc1cc(-n2c3ccccc3c3ccccc32)ccc1N(c1ccccc1)c1c2nsnc2c(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2C)c2nc(-c3ccccc3)c(-c3ccccc3)nc12
• InChI: InChI=1S/C70H48N8S/c1-45-43-51(75-59-35-19-15-31-53(59)54-32-16-20-36-60(54)75)39-41-57(45)77(49-27-11-5-12-28-49)69-65-66(72-64(48-25-9-4-10-26-48)63(71-65)47-23-7-3-8-24-47)70(68-67(69)73-79-74-68)78(50-29-13-6-14-30-50)58-42-40-52(44-46(58)2)76-61-37-21-17-33-55(61)56-34-18-22-38-62(56)76/h3-44H,1-2H3
• InChIKey: ZASWGKBVNCBKQH-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 67.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.28
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?

The IUPAC name of 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine (CID 155483236) is 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine.

What is the SMILES notation for 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?

The canonical SMILES for 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is Cc1cc(-n2c3ccccc3c3ccccc32)ccc1N(c1ccccc1)c1c2nsnc2c(N(c2ccccc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2C)c2nc(-c3ccccc3)c(-c3ccccc3)nc12.

What is the InChIKey of 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?

The InChIKey is ZASWGKBVNCBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N8S/c1-45-43-51(75-59-35-19-15-31-53(59)54-32-16-20-36-60(54)75)39-41-57(45)77(49-27-11-5-12-28-49)69-65-66(72-64(48-25-9-4-10-26-48)63(71-65)47-23-7-3-8-24-47)70(68-67(69)73-79-74-68)78(50-29-13-6-14-30-50)58-42-40-52(44-46(58)2)76-61-37-21-17-33-55(61)56-34-18-22-38-62(56)76/h3-44H,1-2H3.

What are the key properties of 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine?

4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine has a molecular weight of 1033.28 g/mol, XLogP of 18.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,9-N-bis(4-carbazol-9-yl-2-methylphenyl)-4-N,9-N,6,7-tetraphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline-4,9-diamine is sourced from PubChem (CID 155483236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).