16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene

C34H19NS2 — CID 118602581

About 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene

16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene (PubChem CID 118602581) has the molecular formula C34H19NS2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene.

Molecular Properties

• Compound Name: 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene
• PubChem CID: 118602581
• Molecular Formula: C34H19NS2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.10
• IUPAC Name: 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene
• SMILES: c1ccc(-n2c3c(ccc4c3sc3sc5ccccc5c34)c3c4ccccc4c4ccccc4c32)cc1
• InChI: InChI=1S/C34H19NS2/c1-2-10-20(11-3-1)35-31-24-15-7-5-13-22(24)21-12-4-6-14-23(21)29(31)26-18-19-27-30-25-16-8-9-17-28(25)36-34(30)37-33(27)32(26)35/h1-19H
• InChIKey: ALJJOVBRQCYRSE-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene?

The IUPAC name of 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene (CID 118602581) is 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene.

What is the SMILES notation for 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene?

The canonical SMILES for 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene is c1ccc(-n2c3c(ccc4c3sc3sc5ccccc5c34)c3c4ccccc4c4ccccc4c32)cc1.

What is the InChIKey of 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene?

The InChIKey is ALJJOVBRQCYRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NS2/c1-2-10-20(11-3-1)35-31-24-15-7-5-13-22(24)21-12-4-6-14-23(21)29(31)26-18-19-27-30-25-16-8-9-17-28(25)36-34(30)37-33(27)32(26)35/h1-19H.

What are the key properties of 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene?

16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene has a molecular weight of 505.67 g/mol, XLogP of 10.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-19,21-dithia-16-azaoctacyclo[15.14.0.02,15.03,8.09,14.018,29.020,28.022,27]hentriaconta-1(17),2(15),3,5,7,9,11,13,18(29),20(28),22,24,26,30-tetradecaene is sourced from PubChem (CID 118602581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).