bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate

C100H88N6O10 — CID 102511121

About bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate

bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate (PubChem CID 102511121) has the molecular formula C100H88N6O10 and a molecular weight of 1533.84 g/mol. Its IUPAC name is bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 102511121
• Molecular Formula: C100H88N6O10
• Molecular Weight: 1533.84 g/mol
• Exact Mass: 1532.66
• IUPAC Name: bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate
• SMILES: CN(C)c1ccc2c3c(cccc13)C(=O)N(c1cc(C(=O)OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(C(=O)OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c1)C2=O
• InChI: InChI=1S/C100H88N6O10/c1-101(2)87-47-46-86-96-84(87)36-27-37-85(96)97(107)106(98(86)108)71-61-69(99(109)115-65-67-56-72(111-52-23-19-48-102-88-38-11-3-28-76(88)77-29-4-12-39-89(77)102)63-73(57-67)112-53-24-20-49-103-90-40-13-5-30-78(90)79-31-6-14-41-91(79)103)60-70(62-71)100(110)116-66-68-58-74(113-54-25-21-50-104-92-42-15-7-32-80(92)81-33-8-16-43-93(81)104)64-75(59-68)114-55-26-22-51-105-94-44-17-9-34-82(94)83-35-10-18-45-95(83)105/h3-18,27-47,56-64H,19-26,48-55,65-66H2,1-2H3
• InChIKey: YSCFFFZALNSGBL-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 149.86 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.84
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate (CID 102511121) is bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate is CN(C)c1ccc2c3c(cccc13)C(=O)N(c1cc(C(=O)OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)cc(C(=O)OCc3cc(OCCCCn4c5ccccc5c5ccccc54)cc(OCCCCn4c5ccccc5c5ccccc54)c3)c1)C2=O.

What is the InChIKey of bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is YSCFFFZALNSGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H88N6O10/c1-101(2)87-47-46-86-96-84(87)36-27-37-85(96)97(107)106(98(86)108)71-61-69(99(109)115-65-67-56-72(111-52-23-19-48-102-88-38-11-3-28-76(88)77-29-4-12-39-89(77)102)63-73(57-67)112-53-24-20-49-103-90-40-13-5-30-78(90)79-31-6-14-41-91(79)103)60-70(62-71)100(110)116-66-68-58-74(113-54-25-21-50-104-92-42-15-7-32-80(92)81-33-8-16-43-93(81)104)64-75(59-68)114-55-26-22-51-105-94-44-17-9-34-82(94)83-35-10-18-45-95(83)105/h3-18,27-47,56-64H,19-26,48-55,65-66H2,1-2H3.

What are the key properties of bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate?

bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 1533.84 g/mol, XLogP of 22.29, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 102511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).