2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane

C36H35BO — CID 174304874

About 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane

2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane (PubChem CID 174304874) has the molecular formula C36H35BO and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane.

Molecular Properties

• Compound Name: 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane
• PubChem CID: 174304874
• Molecular Formula: C36H35BO
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.28
• IUPAC Name: 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane
• SMILES: CC1(C)OB(c2cc(C3=C/C=C\C=C/C=C/C=C/C=C3)c(-c3ccccc3)c(-c3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C36H35BO/c1-35(2)36(3,4)38-37(35)31-26-32(28-20-14-10-8-6-5-7-9-11-15-21-28)34(30-24-18-13-19-25-30)33(27-31)29-22-16-12-17-23-29/h5-27H,1-4H3/b6-5+,7-5+,8-6-,9-7-,10-8-,11-9+,14-10-,15-11?,20-14?,21-15?,28-20?,28-21?
• InChIKey: VTIWMUXZJWRQIK-YUMRLWSZSA-N
• XLogP: 8.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane?

The IUPAC name of 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane (CID 174304874) is 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane.

What is the SMILES notation for 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane?

The canonical SMILES for 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane is CC1(C)OB(c2cc(C3=C/C=C\C=C/C=C/C=C/C=C3)c(-c3ccccc3)c(-c3ccccc3)c2)C1(C)C.

What is the InChIKey of 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane?

The InChIKey is VTIWMUXZJWRQIK-YUMRLWSZSA-N. The full InChI is InChI=1S/C36H35BO/c1-35(2)36(3,4)38-37(35)31-26-32(28-20-14-10-8-6-5-7-9-11-15-21-28)34(30-24-18-13-19-25-30)33(27-31)29-22-16-12-17-23-29/h5-27H,1-4H3/b6-5+,7-5+,8-6-,9-7-,10-8-,11-9+,14-10-,15-11?,20-14?,21-15?,28-20?,28-21?.

What are the key properties of 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane?

2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane has a molecular weight of 494.49 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclododecahexaenyl)-4,5-diphenylphenyl]-3,3,4,4-tetramethyloxaboretane is sourced from PubChem (CID 174304874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).