5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole

C51H45BN2O — CID 169073479

About 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole

5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole (PubChem CID 169073479) has the molecular formula C51H45BN2O and a molecular weight of 712.75 g/mol. Its IUPAC name is 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole
• PubChem CID: 169073479
• Molecular Formula: C51H45BN2O
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.36
• IUPAC Name: 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C51H45BN2O/c1-31(2)34-26-39(32(3)4)51(40(27-34)33(5)6)52-43-20-12-15-23-49(43)55-50-28-36(24-25-44(50)52)54-46-22-14-11-19-38(46)42-29-47-41(30-48(42)54)37-18-10-13-21-45(37)53(47)35-16-8-7-9-17-35/h7-33H,1-6H3
• InChIKey: GGMORNIOYUPANH-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole?

The IUPAC name of 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole (CID 169073479) is 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole.

What is the SMILES notation for 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole?

The canonical SMILES for 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)ccc32)c(C(C)C)c1.

What is the InChIKey of 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole?

The InChIKey is GGMORNIOYUPANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN2O/c1-31(2)34-26-39(32(3)4)51(40(27-34)33(5)6)52-43-20-12-15-23-49(43)55-50-28-36(24-25-44(50)52)54-46-22-14-11-19-38(46)42-29-47-41(30-48(42)54)37-18-10-13-21-45(37)53(47)35-16-8-7-9-17-35/h7-33H,1-6H3.

What are the key properties of 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole?

5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole has a molecular weight of 712.75 g/mol, XLogP of 11.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-11-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]indolo[3,2-b]carbazole is sourced from PubChem (CID 169073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).