2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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

C84H49N9O6 — CID 118404946

IUPAC2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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)c8ccccc8n9C)ccc(c67)C5=O)nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C84H49N9O6/c1-88-67-26-9-6-17-52(67)64-41-46(29-38-69(64)88)49-32-35-61-73-55(49)20-12-23-58(73)76(94)91(79(61)97)82-85-83(92-77(95)59-24-13-21-56-50(33-36-62(74(56)59)80(92)98)47-30-39-70-65(42-47)53-18-7-10-27-68(53)89(70)2)87-84(86-82)93-78(96)60-25-14-22-57-51(34-37-63(75(57)60)81(93)99)48-31-40-72-66(43-48)54-19-8-11-28-71(54)90(72)44-45-15-4-3-5-16-45/h3-43H,44H2,1-2H3
InChIKeyDRBJHRULJUVJMG-UHFFFAOYSA-N
MW1280.37 g/mol
LogP17.18
Rot. Bonds8

About 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 118404946) has the molecular formula C84H49N9O6 and a molecular weight of 1280.37 g/mol. Its IUPAC name is 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 CID118404946
Molecular FormulaC84H49N9O6
Molecular Weight1280.37 g/mol
Exact Mass1279.38
IUPAC Name2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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)c8ccccc8n9C)ccc(c67)C5=O)nc(N5C(=O)c6cccc7c(-c8ccc9c(c8)c8ccccc8n9Cc8ccccc8)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C84H49N9O6/c1-88-67-26-9-6-17-52(67)64-41-46(29-38-69(64)88)49-32-35-61-73-55(49)20-12-23-58(73)76(94)91(79(61)97)82-85-83(92-77(95)59-24-13-21-56-50(33-36-62(74(56)59)80(92)98)47-30-39-70-65(42-47)53-18-7-10-27-68(53)89(70)2)87-84(86-82)93-78(96)60-25-14-22-57-51(34-37-63(75(57)60)81(93)99)48-31-40-72-66(43-48)54-19-8-11-28-71(54)90(72)44-45-15-4-3-5-16-45/h3-43H,44H2,1-2H3
InChIKeyDRBJHRULJUVJMG-UHFFFAOYSA-N
XLogP17.18
TPSA165.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.37
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 118404946) is 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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)c8ccccc8n9C)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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 DRBJHRULJUVJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H49N9O6/c1-88-67-26-9-6-17-52(67)64-41-46(29-38-69(64)88)49-32-35-61-73-55(49)20-12-23-58(73)76(94)91(79(61)97)82-85-83(92-77(95)59-24-13-21-56-50(33-36-62(74(56)59)80(92)98)47-30-39-70-65(42-47)53-18-7-10-27-68(53)89(70)2)87-84(86-82)93-78(96)60-25-14-22-57-51(34-37-63(75(57)60)81(93)99)48-31-40-72-66(43-48)54-19-8-11-28-71(54)90(72)44-45-15-4-3-5-16-45/h3-43H,44H2,1-2H3.
What are the key properties of 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 1280.37 g/mol, XLogP of 17.18, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(9-benzylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]-6-[6-(9-methylcarbazol-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 118404946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).