8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

C38H22S2 — CID 132594863

About 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene

8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (PubChem CID 132594863) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.

Molecular Properties

• Compound Name: 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
• PubChem CID: 132594863
• Molecular Formula: C38H22S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.12
• IUPAC Name: 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
• SMILES: c1ccc(-c2ccc3c(c2)sc2c4cc5ccc6c7ccc(-c8ccccc8)cc7sc6c5cc4ccc32)cc1
• InChI: InChI=1S/C38H22S2/c1-3-7-23(8-4-1)25-11-15-29-31-17-13-27-20-34-28(19-33(27)37(31)39-35(29)21-25)14-18-32-30-16-12-26(22-36(30)40-38(32)34)24-9-5-2-6-10-24/h1-22H
• InChIKey: JZJFDINATVCHHR-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?

The IUPAC name of 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene (CID 132594863) is 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene.

What is the SMILES notation for 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?

The canonical SMILES for 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is c1ccc(-c2ccc3c(c2)sc2c4cc5ccc6c7ccc(-c8ccccc8)cc7sc6c5cc4ccc32)cc1.

What is the InChIKey of 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?

The InChIKey is JZJFDINATVCHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-3-7-23(8-4-1)25-11-15-29-31-17-13-27-20-34-28(19-33(27)37(31)39-35(29)21-25)14-18-32-30-16-12-26(22-36(30)40-38(32)34)24-9-5-2-6-10-24/h1-22H.

What are the key properties of 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene?

8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene has a molecular weight of 542.73 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene is sourced from PubChem (CID 132594863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).