12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline

C33H29BN2O2 — CID 148594239

About 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline

12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline (PubChem CID 148594239) has the molecular formula C33H29BN2O2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline
• PubChem CID: 148594239
• Molecular Formula: C33H29BN2O2
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.23
• IUPAC Name: 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline
• SMILES: CC1(C)OB(c2ccc(-c3nc4ccccc4c4c(-c5ccccc5)c5ccccc5n34)cc2)OC1(C)C
• InChI: InChI=1S/C33H29BN2O2/c1-32(2)33(3,4)38-34(37-32)24-20-18-23(19-21-24)31-35-27-16-10-8-14-25(27)30-29(22-12-6-5-7-13-22)26-15-9-11-17-28(26)36(30)31/h5-21H,1-4H3
• InChIKey: NBGFHCMCDOFSBZ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 35.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline?

The IUPAC name of 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline (CID 148594239) is 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline.

What is the SMILES notation for 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline?

The canonical SMILES for 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline is CC1(C)OB(c2ccc(-c3nc4ccccc4c4c(-c5ccccc5)c5ccccc5n34)cc2)OC1(C)C.

What is the InChIKey of 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline?

The InChIKey is NBGFHCMCDOFSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN2O2/c1-32(2)33(3,4)38-34(37-32)24-20-18-23(19-21-24)31-35-27-16-10-8-14-25(27)30-29(22-12-6-5-7-13-22)26-15-9-11-17-28(26)36(30)31/h5-21H,1-4H3.

What are the key properties of 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline?

12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline has a molecular weight of 496.42 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[1,2-c]quinazoline is sourced from PubChem (CID 148594239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).