18,23-dimethyl-11-phenyl-3-thia-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

C34H29BN2S — CID 147941700

About 18,23-dimethyl-11-phenyl-3-thia-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

18,23-dimethyl-11-phenyl-3-thia-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 147941700) has the molecular formula C34H29BN2S and a molecular weight of 508.50 g/mol. Its IUPAC name is 18,23-dimethyl-11-phenyl-3-thia-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: 18,23-dimethyl-11-phenyl-3-thia-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: 147941700
• Molecular Formula: C34H29BN2S
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.21
• IUPAC Name: 18,23-dimethyl-11-phenyl-3-thia-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: CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1sc2ccccc2c1N4c1ccccc1
• InChI: InChI=1S/C34H29BN2S/c1-33-20-8-9-21-34(33,2)37-27-18-11-17-26-29(27)35(25-16-10-15-24(33)31(25)37)32-30(23-14-6-7-19-28(23)38-32)36(26)22-12-4-3-5-13-22/h3-7,10-19H,8-9,20-21H2,1-2H3
• InChIKey: ILWOXQRRIAWXAZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	7.26
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 18,23-dimethyl-11-phenyl-3-thia-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 18,23-dimethyl-11-phenyl-3-thia-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 147941700) is 18,23-dimethyl-11-phenyl-3-thia-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 18,23-dimethyl-11-phenyl-3-thia-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 18,23-dimethyl-11-phenyl-3-thia-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 CC12CCCCC1(C)N1c3cccc4c3B(c3cccc2c31)c1sc2ccccc2c1N4c1ccccc1.

What is the InChIKey of 18,23-dimethyl-11-phenyl-3-thia-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 ILWOXQRRIAWXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2S/c1-33-20-8-9-21-34(33,2)37-27-18-11-17-26-29(27)35(25-16-10-15-24(33)31(25)37)32-30(23-14-6-7-19-28(23)38-32)36(26)22-12-4-3-5-13-22/h3-7,10-19H,8-9,20-21H2,1-2H3.

What are the key properties of 18,23-dimethyl-11-phenyl-3-thia-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?

18,23-dimethyl-11-phenyl-3-thia-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 508.50 g/mol, XLogP of 7.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,23-dimethyl-11-phenyl-3-thia-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 147941700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).