6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione

C96H57N9O6 — CID 118404947

IUPAC6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)c4ccccc4n5Cc4ccccc4)ccc(c23)C(=O)N1c1nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)n1
InChIInChI=1S/C96H57N9O6/c106-88-70-31-16-28-67-61(58-37-46-82-76(49-58)64-25-10-13-34-79(64)100(82)52-55-19-4-1-5-20-55)40-43-73(85(67)70)91(109)103(88)94-97-95(104-89(107)71-32-17-29-68-62(41-44-74(86(68)71)92(104)110)59-38-47-83-77(50-59)65-26-11-14-35-80(65)101(83)53-56-21-6-2-7-22-56)99-96(98-94)105-90(108)72-33-18-30-69-63(42-45-75(87(69)72)93(105)111)60-39-48-84-78(51-60)66-27-12-15-36-81(66)102(84)54-57-23-8-3-9-24-57/h1-51H,52-54H2
InChIKeySCGHVBRJDLJHNA-UHFFFAOYSA-N
MW1432.57 g/mol
LogP20.20
Rot. Bonds12

About 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione

6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 118404947) has the molecular formula C96H57N9O6 and a molecular weight of 1432.57 g/mol. Its IUPAC name is 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID118404947
Molecular FormulaC96H57N9O6
Molecular Weight1432.57 g/mol
Exact Mass1431.44
IUPAC Name6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)c4ccccc4n5Cc4ccccc4)ccc(c23)C(=O)N1c1nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)n1
InChIInChI=1S/C96H57N9O6/c106-88-70-31-16-28-67-61(58-37-46-82-76(49-58)64-25-10-13-34-79(64)100(82)52-55-19-4-1-5-20-55)40-43-73(85(67)70)91(109)103(88)94-97-95(104-89(107)71-32-17-29-68-62(41-44-74(86(68)71)92(104)110)59-38-47-83-77(50-59)65-26-11-14-35-80(65)101(83)53-56-21-6-2-7-22-56)99-96(98-94)105-90(108)72-33-18-30-69-63(42-45-75(87(69)72)93(105)111)60-39-48-84-78(51-60)66-27-12-15-36-81(66)102(84)54-57-23-8-3-9-24-57/h1-51H,52-54H2
InChIKeySCGHVBRJDLJHNA-UHFFFAOYSA-N
XLogP20.20
TPSA165.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.57
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione (CID 118404947) is 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc5c(c4)c4ccccc4n5Cc4ccccc4)ccc(c23)C(=O)N1c1nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)nc(N2C(=O)c3cccc4c(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)ccc(c34)C2=O)n1.
What is the InChIKey of 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SCGHVBRJDLJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H57N9O6/c106-88-70-31-16-28-67-61(58-37-46-82-76(49-58)64-25-10-13-34-79(64)100(82)52-55-19-4-1-5-20-55)40-43-73(85(67)70)91(109)103(88)94-97-95(104-89(107)71-32-17-29-68-62(41-44-74(86(68)71)92(104)110)59-38-47-83-77(50-59)65-26-11-14-35-80(65)101(83)53-56-21-6-2-7-22-56)99-96(98-94)105-90(108)72-33-18-30-69-63(42-45-75(87(69)72)93(105)111)60-39-48-84-78(51-60)66-27-12-15-36-81(66)102(84)54-57-23-8-3-9-24-57/h1-51H,52-54H2.
What are the key properties of 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione?
6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1432.57 g/mol, XLogP of 20.20, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-benzylcarbazol-3-yl)-2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118404947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).