1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene

C34H36S3Si — CID 10555042

IUPAC1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene
SMILESC[Si]12c3ccccc3CSCCc3cc(cc(c3)CCSCc3ccccc31)CCSCc1ccccc12
InChIInChI=1S/C34H36S3Si/c1-38-32-11-5-2-8-29(32)23-35-17-14-26-20-27(15-18-36-24-30-9-3-6-12-33(30)38)22-28(21-26)16-19-37-25-31-10-4-7-13-34(31)38/h2-13,20-22H,14-19,23-25H2,1H3
InChIKeyPMPNOUOPGVPSNM-UHFFFAOYSA-N
MW568.95 g/mol
LogP6.84
Rot. Bonds

About 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene

1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene (PubChem CID 10555042) has the molecular formula C34H36S3Si and a molecular weight of 568.95 g/mol. Its IUPAC name is 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene.

Molecular Properties

Compound Name1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene
PubChem CID10555042
Molecular FormulaC34H36S3Si
Molecular Weight568.95 g/mol
Exact Mass568.17
IUPAC Name1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene
SMILESC[Si]12c3ccccc3CSCCc3cc(cc(c3)CCSCc3ccccc31)CCSCc1ccccc12
InChIInChI=1S/C34H36S3Si/c1-38-32-11-5-2-8-29(32)23-35-17-14-26-20-27(15-18-36-24-30-9-3-6-12-33(30)38)22-28(21-26)16-19-37-25-31-10-4-7-13-34(31)38/h2-13,20-22H,14-19,23-25H2,1H3
InChIKeyPMPNOUOPGVPSNM-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.95
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene?
The IUPAC name of 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene (CID 10555042) is 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene.
What is the SMILES notation for 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene?
The canonical SMILES for 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene is C[Si]12c3ccccc3CSCCc3cc(cc(c3)CCSCc3ccccc31)CCSCc1ccccc12.
What is the InChIKey of 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene?
The InChIKey is PMPNOUOPGVPSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36S3Si/c1-38-32-11-5-2-8-29(32)23-35-17-14-26-20-27(15-18-36-24-30-9-3-6-12-33(30)38)22-28(21-26)16-19-37-25-31-10-4-7-13-34(31)38/h2-13,20-22H,14-19,23-25H2,1H3.
What are the key properties of 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene?
1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene has a molecular weight of 568.95 g/mol, XLogP of 6.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9,19,34-trithia-1-silahexacyclo[12.12.10.112,16.02,7.021,26.027,32]heptatriaconta-2,4,6,12,14,16(37),21,23,25,27,29,31-dodecaene is sourced from PubChem (CID 10555042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).