2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione

C75H58N4O3 — CID 23397833

IUPAC2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCCC(CC(CC(C)c1ccc(N2C(=O)c3cccc4c(OC)ccc(c34)C2=O)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C75H58N4O3/c1-4-53(76-66-23-10-5-16-57(66)58-17-6-11-24-67(58)76)45-52(44-47(2)48-28-35-56(36-29-48)79-74(80)63-22-15-21-62-72(82-3)43-41-64(73(62)63)75(79)81)51-34-42-71-65(46-51)61-20-9-14-27-70(61)78(71)55-39-32-50(33-40-55)49-30-37-54(38-31-49)77-68-25-12-7-18-59(68)60-19-8-13-26-69(60)77/h5-43,46-47,52-53H,4,44-45H2,1-3H3
InChIKeyFIEMIYJDYDHNMK-UHFFFAOYSA-N
MW1063.31 g/mol
LogP18.94
Rot. Bonds13

About 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione

2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 23397833) has the molecular formula C75H58N4O3 and a molecular weight of 1063.31 g/mol. Its IUPAC name is 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione
PubChem CID23397833
Molecular FormulaC75H58N4O3
Molecular Weight1063.31 g/mol
Exact Mass1062.45
IUPAC Name2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCCC(CC(CC(C)c1ccc(N2C(=O)c3cccc4c(OC)ccc(c34)C2=O)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C75H58N4O3/c1-4-53(76-66-23-10-5-16-57(66)58-17-6-11-24-67(58)76)45-52(44-47(2)48-28-35-56(36-29-48)79-74(80)63-22-15-21-62-72(82-3)43-41-64(73(62)63)75(79)81)51-34-42-71-65(46-51)61-20-9-14-27-70(61)78(71)55-39-32-50(33-40-55)49-30-37-54(38-31-49)77-68-25-12-7-18-59(68)60-19-8-13-26-69(60)77/h5-43,46-47,52-53H,4,44-45H2,1-3H3
InChIKeyFIEMIYJDYDHNMK-UHFFFAOYSA-N
XLogP18.94
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.31
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione (CID 23397833) is 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione is CCC(CC(CC(C)c1ccc(N2C(=O)c3cccc4c(OC)ccc(c34)C2=O)cc1)c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is FIEMIYJDYDHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H58N4O3/c1-4-53(76-66-23-10-5-16-57(66)58-17-6-11-24-67(58)76)45-52(44-47(2)48-28-35-56(36-29-48)79-74(80)63-22-15-21-62-72(82-3)43-41-64(73(62)63)75(79)81)51-34-42-71-65(46-51)61-20-9-14-27-70(61)78(71)55-39-32-50(33-40-55)49-30-37-54(38-31-49)77-68-25-12-7-18-59(68)60-19-8-13-26-69(60)77/h5-43,46-47,52-53H,4,44-45H2,1-3H3.
What are the key properties of 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione?
2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 1063.31 g/mol, XLogP of 18.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-carbazol-9-yl-4-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]octan-2-yl]phenyl]-6-methoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 23397833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).