5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

C96H67N7O2 — CID 163411067

About 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione

5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 163411067) has the molecular formula C96H67N7O2 and a molecular weight of 1350.64 g/mol. Its IUPAC name is 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 163411067
• Molecular Formula: C96H67N7O2
• Molecular Weight: 1350.64 g/mol
• Exact Mass: 1349.54
• IUPAC Name: 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(-n3c4ccccc4c4ccccc43)c(N3c4ccccc4C4C=CC=CC43)c(-n3c4ccccc4c4ccccc43)c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(c23)C1=O
• InChI: InChI=1S/C96H67N7O2/c1-56(2)58-42-29-43-59(57(3)4)88(58)103-95(104)86-84-85(89(97-72-44-17-5-30-60(72)61-31-6-18-45-73(61)97)93(101-80-52-25-13-38-68(80)69-39-14-26-53-81(69)101)91(86)99-76-48-21-9-34-64(76)65-35-10-22-49-77(65)99)90(98-74-46-19-7-32-62(74)63-33-8-20-47-75(63)98)94(102-82-54-27-15-40-70(82)71-41-16-28-55-83(71)102)92(87(84)96(103)105)100-78-50-23-11-36-66(78)67-37-12-24-51-79(67)100/h5-57,68,80H,1-4H3
• InChIKey: AANIHSQPVFEUJK-UHFFFAOYSA-N
• XLogP: 24.10
• TPSA: 65.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1350.64
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 163411067) is 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(-n3c4ccccc4c4ccccc43)c(N3c4ccccc4C4C=CC=CC43)c(-n3c4ccccc4c4ccccc43)c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(c23)C1=O.

What is the InChIKey of 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is AANIHSQPVFEUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H67N7O2/c1-56(2)58-42-29-43-59(57(3)4)88(58)103-95(104)86-84-85(89(97-72-44-17-5-30-60(72)61-31-6-18-45-73(61)97)93(101-80-52-25-13-38-68(80)69-39-14-26-53-81(69)101)91(86)99-76-48-21-9-34-64(76)65-35-10-22-49-77(65)99)90(98-74-46-19-7-32-62(74)63-33-8-20-47-75(63)98)94(102-82-54-27-15-40-70(82)71-41-16-28-55-83(71)102)92(87(84)96(103)105)100-78-50-23-11-36-66(78)67-37-12-24-51-79(67)100/h5-57,68,80H,1-4H3.

What are the key properties of 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione?

5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1350.64 g/mol, XLogP of 24.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 163411067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).