2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane

C33H32S2Si — CID 58410993

IUPAC2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1)(C(C)C)C(C)C
InChIInChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-12-27-15-26-17-31-24(19-33(26)35-27)8-10-28-29(31)9-7-23-18-32-25(11-13-34-32)16-30(23)28/h7-11,13,15-22H,1-6H3
InChIKeyHWMCNQGGIMVOSS-UHFFFAOYSA-N
MW520.84 g/mol
LogP11.15
Rot. Bonds3

About 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane

2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 58410993) has the molecular formula C33H32S2Si and a molecular weight of 520.84 g/mol. Its IUPAC name is 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID58410993
Molecular FormulaC33H32S2Si
Molecular Weight520.84 g/mol
Exact Mass520.17
IUPAC Name2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1)(C(C)C)C(C)C
InChIInChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-12-27-15-26-17-31-24(19-33(26)35-27)8-10-28-29(31)9-7-23-18-32-25(11-13-34-32)16-30(23)28/h7-11,13,15-22H,1-6H3
InChIKeyHWMCNQGGIMVOSS-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane (CID 58410993) is 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1)(C(C)C)C(C)C.
What is the InChIKey of 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is HWMCNQGGIMVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32S2Si/c1-20(2)36(21(3)4,22(5)6)14-12-27-15-26-17-31-24(19-33(26)35-27)8-10-28-29(31)9-7-23-18-32-25(11-13-34-32)16-30(23)28/h7-11,13,15-22H,1-6H3.
What are the key properties of 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane?
2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 520.84 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 58410993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).