24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene

C50H46BN3S — CID 170666920

About 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene

24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene (PubChem CID 170666920) has the molecular formula C50H46BN3S and a molecular weight of 731.82 g/mol. Its IUPAC name is 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene.

Molecular Properties

• Compound Name: 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene
• PubChem CID: 170666920
• Molecular Formula: C50H46BN3S
• Molecular Weight: 731.82 g/mol
• Exact Mass: 731.35
• IUPAC Name: 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene
• SMILES: CC12CCCCC1(C)N1c3ccccc3B3c4ccc5cc4N(c4ccccc4Sc4ccccc4N5c4ccc(C5CCCCC5)cc4)c4ccc2c1c43
• InChI: InChI=1S/C50H46BN3S/c1-49-30-12-13-31-50(49,2)54-40-17-7-6-16-38(40)51-39-28-26-36-32-44(39)53(43-29-27-37(49)48(54)47(43)51)42-19-9-11-21-46(42)55-45-20-10-8-18-41(45)52(36)35-24-22-34(23-25-35)33-14-4-3-5-15-33/h6-11,16-29,32-33H,3-5,12-15,30-31H2,1-2H3
• InChIKey: ZBIXZPBFBKXCPT-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene?

The IUPAC name of 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene (CID 170666920) is 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene.

What is the SMILES notation for 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene?

The canonical SMILES for 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene is CC12CCCCC1(C)N1c3ccccc3B3c4ccc5cc4N(c4ccccc4Sc4ccccc4N5c4ccc(C5CCCCC5)cc4)c4ccc2c1c43.

What is the InChIKey of 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene?

The InChIKey is ZBIXZPBFBKXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46BN3S/c1-49-30-12-13-31-50(49,2)54-40-17-7-6-16-38(40)51-39-28-26-36-32-44(39)53(43-29-27-37(49)48(54)47(43)51)42-19-9-11-21-46(42)55-45-20-10-8-18-41(45)52(36)35-24-22-34(23-25-35)33-14-4-3-5-15-33/h6-11,16-29,32-33H,3-5,12-15,30-31H2,1-2H3.

What are the key properties of 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene?

24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene has a molecular weight of 731.82 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-cyclohexylphenyl)-6,11-dimethyl-31-thia-1,12,24-triaza-19-boradecacyclo[21.14.2.22,5.03,19.04,12.06,11.013,18.020,38.025,30.032,37]hentetraconta-2,4,13,15,17,20(38),21,23(39),25,27,29,32,34,36,40-pentadecaene is sourced from PubChem (CID 170666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).