9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene

C35H24BNS — CID 174091618

About 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene

9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene (PubChem CID 174091618) has the molecular formula C35H24BNS and a molecular weight of 501.46 g/mol. Its IUPAC name is 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene
• PubChem CID: 174091618
• Molecular Formula: C35H24BNS
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.17
• IUPAC Name: 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene
• SMILES: CC1(C)c2ccccc2N2c3cccc4c3B(c3cccc1c32)c1sc(-c2ccccc2)c2cccc-4c12
• InChI: InChI=1S/C35H24BNS/c1-35(2)25-16-6-7-19-28(25)37-29-20-9-14-23-22-13-8-15-24-30(22)34(38-33(24)21-11-4-3-5-12-21)36(31(23)29)27-18-10-17-26(35)32(27)37/h3-20H,1-2H3
• InChIKey: STJPTNWYYDPNHF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	7.49
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-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene?

The IUPAC name of 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene (CID 174091618) is 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene.

What is the SMILES notation for 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene?

The canonical SMILES for 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene is CC1(C)c2ccccc2N2c3cccc4c3B(c3cccc1c32)c1sc(-c2ccccc2)c2cccc-4c12.

What is the InChIKey of 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene?

The InChIKey is STJPTNWYYDPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BNS/c1-35(2)25-16-6-7-19-28(25)37-29-20-9-14-23-22-13-8-15-24-30(22)34(38-33(24)21-11-4-3-5-12-21)36(31(23)29)27-18-10-17-26(35)32(27)37/h3-20H,1-2H3.

What are the key properties of 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene?

9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene has a molecular weight of 501.46 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene is sourced from PubChem (CID 174091618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).