3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene

C35H31BN2 — CID 168728806

About 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene

3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene (PubChem CID 168728806) has the molecular formula C35H31BN2 and a molecular weight of 490.46 g/mol. Its IUPAC name is 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
• PubChem CID: 168728806
• Molecular Formula: C35H31BN2
• Molecular Weight: 490.46 g/mol
• Exact Mass: 490.26
• IUPAC Name: 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
• SMILES: CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1cccc2c1N3C1CCCCC21
• InChI: InChI=1S/C35H31BN2/c1-35(2)26-17-8-6-15-25(26)33-34(35)36-27-18-10-16-24-23-14-7-9-19-28(23)38(32(24)27)30-21-11-20-29(31(30)36)37(33)22-12-4-3-5-13-22/h3-6,8,10-13,15-18,20-21,23,28H,7,9,14,19H2,1-2H3
• InChIKey: HQCJYLQIDQELFZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	7.18
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 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene?

The IUPAC name of 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene (CID 168728806) is 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene.

What is the SMILES notation for 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene?

The canonical SMILES for 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene is CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1cccc2c1N3C1CCCCC21.

What is the InChIKey of 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene?

The InChIKey is HQCJYLQIDQELFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BN2/c1-35(2)26-17-8-6-15-25(26)33-34(35)36-27-18-10-16-24-23-14-7-9-19-28(23)38(32(24)27)30-21-11-20-29(31(30)36)37(33)22-12-4-3-5-13-22/h3-6,8,10-13,15-18,20-21,23,28H,7,9,14,19H2,1-2H3.

What are the key properties of 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene?

3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene has a molecular weight of 490.46 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene is sourced from PubChem (CID 168728806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).