21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene

C40H22OS — CID 154600402

About 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene

21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene (PubChem CID 154600402) has the molecular formula C40H22OS and a molecular weight of 550.68 g/mol. Its IUPAC name is 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene
• PubChem CID: 154600402
• Molecular Formula: C40H22OS
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.14
• IUPAC Name: 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene
• SMILES: c1ccc2cc3c(cc2c1)oc1c3ccc2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3ccccc3c21
• InChI: InChI=1S/C40H22OS/c1-2-9-24-22-36-35(20-23(24)8-1)32-19-18-31-28-17-16-25(21-34(28)27-10-3-4-12-30(27)38(31)39(32)41-36)26-13-7-14-33-29-11-5-6-15-37(29)42-40(26)33/h1-22H
• InChIKey: URBGAOKCFGPPEJ-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene?

The IUPAC name of 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene (CID 154600402) is 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene.

What is the SMILES notation for 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene?

The canonical SMILES for 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene is c1ccc2cc3c(cc2c1)oc1c3ccc2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3ccccc3c21.

What is the InChIKey of 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene?

The InChIKey is URBGAOKCFGPPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22OS/c1-2-9-24-22-36-35(20-23(24)8-1)32-19-18-31-28-17-16-25(21-34(28)27-10-3-4-12-30(27)38(31)39(32)41-36)26-13-7-14-33-29-11-5-6-15-37(29)42-40(26)33/h1-22H.

What are the key properties of 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene?

21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene has a molecular weight of 550.68 g/mol, XLogP of 12.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene is sourced from PubChem (CID 154600402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).