6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene

C38H25N3S — CID 154992100

About 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene

6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene (PubChem CID 154992100) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene.

Molecular Properties

• Compound Name: 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene
• PubChem CID: 154992100
• Molecular Formula: C38H25N3S
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.18
• IUPAC Name: 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene
• SMILES: C=Cc1c(/C=C\C)sc2c1ccc1c2c2cc3c4ccccc4n(-c4ccccc4)c3cc2c2nc3ccccc3n12
• InChI: InChI=1S/C38H25N3S/c1-3-12-35-24(4-2)26-19-20-33-36(37(26)42-35)28-21-27-25-15-8-10-17-31(25)40(23-13-6-5-7-14-23)34(27)22-29(28)38-39-30-16-9-11-18-32(30)41(33)38/h3-22H,2H2,1H3/b12-3-
• InChIKey: LZXIJTWGOADNCQ-BASWHVEKSA-N
• XLogP: 10.78
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene?

The IUPAC name of 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene (CID 154992100) is 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene.

What is the SMILES notation for 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene?

The canonical SMILES for 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene is C=Cc1c(/C=C\C)sc2c1ccc1c2c2cc3c4ccccc4n(-c4ccccc4)c3cc2c2nc3ccccc3n12.

What is the InChIKey of 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene?

The InChIKey is LZXIJTWGOADNCQ-BASWHVEKSA-N. The full InChI is InChI=1S/C38H25N3S/c1-3-12-35-24(4-2)26-19-20-33-36(37(26)42-35)28-21-27-25-15-8-10-17-31(25)40(23-13-6-5-7-14-23)34(27)22-29(28)38-39-30-16-9-11-18-32(30)41(33)38/h3-22H,2H2,1H3/b12-3-.

What are the key properties of 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene?

6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene has a molecular weight of 555.71 g/mol, XLogP of 10.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene is sourced from PubChem (CID 154992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).