1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline

C34H31BN2O2 — CID 163773121

About 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline

1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline (PubChem CID 163773121) has the molecular formula C34H31BN2O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline.

Molecular Properties

• Compound Name: 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline
• PubChem CID: 163773121
• Molecular Formula: C34H31BN2O2
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline
• SMILES: Cc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn2ccc3c(-c4ccccc4)nc4ccccc4c3c12
• InChI: InChI=1S/C34H31BN2O2/c1-22-28(23-15-17-25(18-16-23)35-38-33(2,3)34(4,5)39-35)21-37-20-19-27-30(32(22)37)26-13-9-10-14-29(26)36-31(27)24-11-7-6-8-12-24/h6-21H,1-5H3
• InChIKey: MICREWJIPHVWKI-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 35.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline?

The IUPAC name of 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline (CID 163773121) is 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline.

What is the SMILES notation for 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline?

The canonical SMILES for 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline is Cc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn2ccc3c(-c4ccccc4)nc4ccccc4c3c12.

What is the InChIKey of 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline?

The InChIKey is MICREWJIPHVWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BN2O2/c1-22-28(23-15-17-25(18-16-23)35-38-33(2,3)34(4,5)39-35)21-37-20-19-27-30(32(22)37)26-13-9-10-14-29(26)36-31(27)24-11-7-6-8-12-24/h6-21H,1-5H3.

What are the key properties of 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline?

1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline has a molecular weight of 510.45 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-7-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolizino[7,8-c]quinoline is sourced from PubChem (CID 163773121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).