14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C43H28S — CID 169035215

About 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 169035215) has the molecular formula C43H28S and a molecular weight of 576.76 g/mol. Its IUPAC name is 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 169035215
• Molecular Formula: C43H28S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.19
• IUPAC Name: 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccc3sc4ccccc4c3c2-c2cccc(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c21
• InChI: InChI=1S/C43H28S/c1-43(2)35-23-24-37-41(33-11-6-7-14-36(33)44-37)40(35)34-13-8-12-32(42(34)43)29-20-16-27-17-21-30-28(25-9-4-3-5-10-25)19-15-26-18-22-31(29)39(27)38(26)30/h3-24H,1-2H3
• InChIKey: TYWZAEXYPUTBQK-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 169035215) is 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccc3sc4ccccc4c3c2-c2cccc(-c3ccc4ccc5c(-c6ccccc6)ccc6ccc3c4c65)c21.

What is the InChIKey of 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is TYWZAEXYPUTBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28S/c1-43(2)35-23-24-37-41(33-11-6-7-14-36(33)44-37)40(35)34-13-8-12-32(42(34)43)29-20-16-27-17-21-30-28(25-9-4-3-5-10-25)19-15-26-18-22-31(29)39(27)38(26)30/h3-24H,1-2H3.

What are the key properties of 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 576.76 g/mol, XLogP of 12.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 169035215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).