6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane

C44H56Si2 — CID 11006763

IUPAC6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane
SMILESCC(C)(C)C1=CC2=C(C#CCCC#C[Si](C)(C)C)C(C#CCCC#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C44H56Si2/c1-41(2,3)35-29-33-25-26-34-30-36(42(4,5)6)32-40-38(24-20-16-18-22-28-46(12,13)14)37(23-19-15-17-21-27-45(9,10)11)39(31-35)43(33,7)44(34,40)8/h25-26,29-32H,15-18H2,1-14H3/t43-,44-/m0/s1
InChIKeyFUBNRQQHMSTTAF-CXNSMIOJSA-N
MW641.10 g/mol
LogP11.33
Rot. Bonds2

About 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane

6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane (PubChem CID 11006763) has the molecular formula C44H56Si2 and a molecular weight of 641.10 g/mol. Its IUPAC name is 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane.

Molecular Properties

Compound Name6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane
PubChem CID11006763
Molecular FormulaC44H56Si2
Molecular Weight641.10 g/mol
Exact Mass640.39
IUPAC Name6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane
SMILESCC(C)(C)C1=CC2=C(C#CCCC#C[Si](C)(C)C)C(C#CCCC#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C
InChIInChI=1S/C44H56Si2/c1-41(2,3)35-29-33-25-26-34-30-36(42(4,5)6)32-40-38(24-20-16-18-22-28-46(12,13)14)37(23-19-15-17-21-27-45(9,10)11)39(31-35)43(33,7)44(34,40)8/h25-26,29-32H,15-18H2,1-14H3/t43-,44-/m0/s1
InChIKeyFUBNRQQHMSTTAF-CXNSMIOJSA-N
XLogP11.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.10
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane?
The IUPAC name of 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane (CID 11006763) is 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane.
What is the SMILES notation for 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane?
The canonical SMILES for 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane is CC(C)(C)C1=CC2=C(C#CCCC#C[Si](C)(C)C)C(C#CCCC#C[Si](C)(C)C)=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@]2(C)[C@@]43C.
What is the InChIKey of 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane?
The InChIKey is FUBNRQQHMSTTAF-CXNSMIOJSA-N. The full InChI is InChI=1S/C44H56Si2/c1-41(2,3)35-29-33-25-26-34-30-36(42(4,5)6)32-40-38(24-20-16-18-22-28-46(12,13)14)37(23-19-15-17-21-27-45(9,10)11)39(31-35)43(33,7)44(34,40)8/h25-26,29-32H,15-18H2,1-14H3/t43-,44-/m0/s1.
What are the key properties of 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane?
6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane has a molecular weight of 641.10 g/mol, XLogP of 11.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10bS,10cS)-2,7-ditert-butyl-10b,10c-dimethyl-5-(6-trimethylsilylhexa-1,5-diynyl)pyren-4-yl]hexa-1,5-diynyl-trimethylsilane is sourced from PubChem (CID 11006763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).