2-[4,6-bis[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

C78H45N9O6 — CID 118404951

IUPAC2-[4,6-bis[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)c8ccccc8n9C)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C78H45N9O6/c1-82-61-22-7-4-13-46(61)58-37-40(25-34-64(58)82)43-28-31-55-67-49(43)16-10-19-52(67)70(88)85(73(55)91)76-79-77(86-71(89)53-20-11-17-50-44(29-32-56(68(50)53)74(86)92)41-26-35-65-59(38-41)47-14-5-8-23-62(47)83(65)2)81-78(80-76)87-72(90)54-21-12-18-51-45(30-33-57(69(51)54)75(87)93)42-27-36-66-60(39-42)48-15-6-9-24-63(48)84(66)3/h4-39H,1-3H3
InChIKeyFUTNLFIJXIRUTK-UHFFFAOYSA-N
MW1204.28 g/mol
LogP15.67
Rot. Bonds6

About 2-[4,6-bis[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-bis[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 118404951) has the molecular formula C78H45N9O6 and a molecular weight of 1204.28 g/mol. Its IUPAC name is 2-[4,6-bis[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-bis[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 CID118404951
Molecular FormulaC78H45N9O6
Molecular Weight1204.28 g/mol
Exact Mass1203.35
IUPAC Name2-[4,6-bis[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)c8ccccc8n9C)ccc(c67)C5=O)n3)C4=O)ccc21
InChIInChI=1S/C78H45N9O6/c1-82-61-22-7-4-13-46(61)58-37-40(25-34-64(58)82)43-28-31-55-67-49(43)16-10-19-52(67)70(88)85(73(55)91)76-79-77(86-71(89)53-20-11-17-50-44(29-32-56(68(50)53)74(86)92)41-26-35-65-59(38-41)47-14-5-8-23-62(47)83(65)2)81-78(80-76)87-72(90)54-21-12-18-51-45(30-33-57(69(51)54)75(87)93)42-27-36-66-60(39-42)48-15-6-9-24-63(48)84(66)3/h4-39H,1-3H3
InChIKeyFUTNLFIJXIRUTK-UHFFFAOYSA-N
XLogP15.67
TPSA165.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.28
LogP ≤ 515.67
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-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-bis[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-bis[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 118404951) is 2-[4,6-bis[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-bis[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-bis[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)c8ccccc8n9C)ccc(c67)C5=O)n3)C4=O)ccc21.
What is the InChIKey of 2-[4,6-bis[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 FUTNLFIJXIRUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45N9O6/c1-82-61-22-7-4-13-46(61)58-37-40(25-34-64(58)82)43-28-31-55-67-49(43)16-10-19-52(67)70(88)85(73(55)91)76-79-77(86-71(89)53-20-11-17-50-44(29-32-56(68(50)53)74(86)92)41-26-35-65-59(38-41)47-14-5-8-23-62(47)83(65)2)81-78(80-76)87-72(90)54-21-12-18-51-45(30-33-57(69(51)54)75(87)93)42-27-36-66-60(39-42)48-15-6-9-24-63(48)84(66)3/h4-39H,1-3H3.
What are the key properties of 2-[4,6-bis[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-bis[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 1204.28 g/mol, XLogP of 15.67, 6 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-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 118404951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).