(4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate

C45H32N2O2 — CID 90085334

About (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate

(4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate (PubChem CID 90085334) has the molecular formula C45H32N2O2 and a molecular weight of 632.76 g/mol. Its IUPAC name is (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate.

Molecular Properties

• Compound Name: (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate
• PubChem CID: 90085334
• Molecular Formula: C45H32N2O2
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.25
• IUPAC Name: (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate
• SMILES: Cc1ccc(OC(=O)c2cccc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4cccc(C)c4)c3)c2)cc1
• InChI: InChI=1S/C45H32N2O2/c1-29-20-22-36(23-21-29)49-45(48)33-13-8-11-31(25-33)32-12-9-15-35(26-32)47-42-19-6-4-17-38(42)40-27-43-39(28-44(40)47)37-16-3-5-18-41(37)46(43)34-14-7-10-30(2)24-34/h3-28H,1-2H3
• InChIKey: LIIJPCKUPUFGHM-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 36.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate?

The IUPAC name of (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate (CID 90085334) is (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate.

What is the SMILES notation for (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate?

The canonical SMILES for (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate is Cc1ccc(OC(=O)c2cccc(-c3cccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4cccc(C)c4)c3)c2)cc1.

What is the InChIKey of (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate?

The InChIKey is LIIJPCKUPUFGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O2/c1-29-20-22-36(23-21-29)49-45(48)33-13-8-11-31(25-33)32-12-9-15-35(26-32)47-42-19-6-4-17-38(42)40-27-43-39(28-44(40)47)37-16-3-5-18-41(37)46(43)34-14-7-10-30(2)24-34/h3-28H,1-2H3.

What are the key properties of (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate?

(4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate has a molecular weight of 632.76 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate is sourced from PubChem (CID 90085334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).