2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C37H33BO2 — CID 153472163

About 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 153472163) has the molecular formula C37H33BO2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 153472163
• Molecular Formula: C37H33BO2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.26
• IUPAC Name: 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4ccccc4c4ccc5ccccc5c4c3cc21
• InChI: InChI=1S/C37H33BO2/c1-35(2)32-19-23(38-39-36(3,4)37(5,6)40-38)16-18-27(32)30-20-29-26-14-10-9-13-25(26)28-17-15-22-11-7-8-12-24(22)34(28)31(29)21-33(30)35/h7-21H,1-6H3
• InChIKey: VHWPKMDXBAASIL-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 153472163) is 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4ccccc4c4ccc5ccccc5c4c3cc21.

What is the InChIKey of 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is VHWPKMDXBAASIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BO2/c1-35(2)32-19-23(38-39-36(3,4)37(5,6)40-38)16-18-27(32)30-20-29-26-14-10-9-13-25(26)28-17-15-22-11-7-8-12-24(22)34(28)31(29)21-33(30)35/h7-21H,1-6H3.

What are the key properties of 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 520.48 g/mol, XLogP of 8.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(27,27-dimethyl-24-heptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 153472163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).