trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane

C39H30SSi — CID 140704928

About trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane

trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane (PubChem CID 140704928) has the molecular formula C39H30SSi and a molecular weight of 558.82 g/mol. Its IUPAC name is trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane.

Molecular Properties

• Compound Name: trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane
• PubChem CID: 140704928
• Molecular Formula: C39H30SSi
• Molecular Weight: 558.82 g/mol
• Exact Mass: 558.18
• IUPAC Name: trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane
• SMILES: C[Si](C)(C)c1ccc2c(c1)sc1c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3c3ccccc3c21
• InChI: InChI=1S/C39H30SSi/c1-41(2,3)29-20-22-35-37(24-29)40-39-34-21-19-28(23-36(34)32-12-6-7-13-33(32)38(35)39)25-15-17-27(18-16-25)31-14-8-10-26-9-4-5-11-30(26)31/h4-24H,1-3H3
• InChIKey: CUMVLRXUYTZQTC-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.82
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane?

The IUPAC name of trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane (CID 140704928) is trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane.

What is the SMILES notation for trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane?

The canonical SMILES for trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane is C[Si](C)(C)c1ccc2c(c1)sc1c3ccc(-c4ccc(-c5cccc6ccccc56)cc4)cc3c3ccccc3c21.

What is the InChIKey of trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane?

The InChIKey is CUMVLRXUYTZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30SSi/c1-41(2,3)29-20-22-35-37(24-29)40-39-34-21-19-28(23-36(34)32-12-6-7-13-33(32)38(35)39)25-15-17-27(18-16-25)31-14-8-10-26-9-4-5-11-30(26)31/h4-24H,1-3H3.

What are the key properties of trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane?

trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane has a molecular weight of 558.82 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[5-(4-naphthalen-1-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]silane is sourced from PubChem (CID 140704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).