4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene

C45H38BN3S — CID 170666922

About 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene

4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene (PubChem CID 170666922) has the molecular formula C45H38BN3S and a molecular weight of 663.70 g/mol. Its IUPAC name is 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene.

Molecular Properties

• Compound Name: 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
• PubChem CID: 170666922
• Molecular Formula: C45H38BN3S
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.29
• IUPAC Name: 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
• SMILES: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc3cc1N2c1ccccc1Sc1ccccc1N3c1ccccc1
• InChI: InChI=1S/C45H38BN3S/c1-29-26-38-42-39(27-29)49-43-32(44(2)24-11-12-25-45(44,49)3)16-13-17-34(43)46(42)33-23-22-31-28-37(33)48(38)36-19-8-10-21-41(36)50-40-20-9-7-18-35(40)47(31)30-14-5-4-6-15-30/h4-10,13-23,26-28H,11-12,24-25H2,1-3H3
• InChIKey: SVJKYWYDSQBXOH-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	10.28
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 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?

The IUPAC name of 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene (CID 170666922) is 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene.

What is the SMILES notation for 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?

The canonical SMILES for 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc3cc1N2c1ccccc1Sc1ccccc1N3c1ccccc1.

What is the InChIKey of 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?

The InChIKey is SVJKYWYDSQBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38BN3S/c1-29-26-38-42-39(27-29)49-43-32(44(2)24-11-12-25-45(44,49)3)16-13-17-34(43)46(42)33-23-22-31-28-37(33)48(38)36-19-8-10-21-41(36)50-40-20-9-7-18-35(40)47(31)30-14-5-4-6-15-30/h4-10,13-23,26-28H,11-12,24-25H2,1-3H3.

What are the key properties of 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene?

4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene has a molecular weight of 663.70 g/mol, XLogP of 10.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene is sourced from PubChem (CID 170666922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).