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

C90H53N9O6 — CID 118404956

IUPAC2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c2ccccc2c2cc(-c3ccc4c5c(cccc35)C(=O)N(c3nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C90H53N9O6/c1-94-73-30-11-8-21-58(73)70-45-52(33-42-74(70)94)55-36-39-67-79-61(55)24-14-27-64(79)82(100)97(85(67)103)88-91-89(98-83(101)65-28-15-25-62-56(37-40-68(80(62)65)86(98)104)53-34-43-77-71(46-53)59-22-9-12-31-75(59)95(77)48-50-17-4-2-5-18-50)93-90(92-88)99-84(102)66-29-16-26-63-57(38-41-69(81(63)66)87(99)105)54-35-44-78-72(47-54)60-23-10-13-32-76(60)96(78)49-51-19-6-3-7-20-51/h2-47H,48-49H2,1H3
InChIKeyIWKYGZLTYLVSOO-UHFFFAOYSA-N
MW1356.47 g/mol
LogP18.69
Rot. Bonds10

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

2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 118404956) has the molecular formula C90H53N9O6 and a molecular weight of 1356.47 g/mol. Its IUPAC name is 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID118404956
Molecular FormulaC90H53N9O6
Molecular Weight1356.47 g/mol
Exact Mass1355.41
IUPAC Name2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c2ccccc2c2cc(-c3ccc4c5c(cccc35)C(=O)N(c3nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C90H53N9O6/c1-94-73-30-11-8-21-58(73)70-45-52(33-42-74(70)94)55-36-39-67-79-61(55)24-14-27-64(79)82(100)97(85(67)103)88-91-89(98-83(101)65-28-15-25-62-56(37-40-68(80(62)65)86(98)104)53-34-43-77-71(46-53)59-22-9-12-31-75(59)95(77)48-50-17-4-2-5-18-50)93-90(92-88)99-84(102)66-29-16-26-63-57(38-41-69(81(63)66)87(99)105)54-35-44-78-72(47-54)60-23-10-13-32-76(60)96(78)49-51-19-6-3-7-20-51/h2-47H,48-49H2,1H3
InChIKeyIWKYGZLTYLVSOO-UHFFFAOYSA-N
XLogP18.69
TPSA165.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.47
LogP ≤ 518.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione (CID 118404956) is 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione is Cn1c2ccccc2c2cc(-c3ccc4c5c(cccc35)C(=O)N(c3nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)n3)C4=O)ccc21.
What is the InChIKey of 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is IWKYGZLTYLVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H53N9O6/c1-94-73-30-11-8-21-58(73)70-45-52(33-42-74(70)94)55-36-39-67-79-61(55)24-14-27-64(79)82(100)97(85(67)103)88-91-89(98-83(101)65-28-15-25-62-56(37-40-68(80(62)65)86(98)104)53-34-43-77-71(46-53)59-22-9-12-31-75(59)95(77)48-50-17-4-2-5-18-50)93-90(92-88)99-84(102)66-29-16-26-63-57(38-41-69(81(63)66)87(99)105)54-35-44-78-72(47-54)60-23-10-13-32-76(60)96(78)49-51-19-6-3-7-20-51/h2-47H,48-49H2,1H3.
What are the key properties of 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione?
2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 1356.47 g/mol, XLogP of 18.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-1,3,5-triazin-2-yl]-6-(9-methylcarbazol-3-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118404956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).