9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene

C35H25BN2 — CID 162424634

About 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene

9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene (PubChem CID 162424634) has the molecular formula C35H25BN2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
• PubChem CID: 162424634
• Molecular Formula: C35H25BN2
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.21
• IUPAC Name: 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cccc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C35H25BN2/c1-35(2)25-16-7-6-14-23(25)34-31(35)24-15-10-18-27-33(24)38(34)30-21-11-20-29-32(30)36(27)26-17-8-9-19-28(26)37(29)22-12-4-3-5-13-22/h3-21H,1-2H3
• InChIKey: RBYDXYZPEXVQJU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The IUPAC name of 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene (CID 162424634) is 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene.

What is the SMILES notation for 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The canonical SMILES for 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cccc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

The InChIKey is RBYDXYZPEXVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BN2/c1-35(2)25-16-7-6-14-23(25)34-31(35)24-15-10-18-27-33(24)38(34)30-21-11-20-29-32(30)36(27)26-17-8-9-19-28(26)37(29)22-12-4-3-5-13-22/h3-21H,1-2H3.

What are the key properties of 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene?

9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene has a molecular weight of 484.41 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene is sourced from PubChem (CID 162424634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).