CID 137158148

C48H50Si — CID 137158148

IUPAC—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Si]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H50Si/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)49-48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyMSPMWPDDQHJXPP-UHFFFAOYSA-N
MW655.01 g/mol
LogP11.71
Rot. Bonds6

About CID 137158148

CID 137158148 (PubChem CID 137158148) has the molecular formula C48H50Si and a molecular weight of 655.01 g/mol.

Molecular Properties

Compound NameCID 137158148
PubChem CID137158148
Molecular FormulaC48H50Si
Molecular Weight655.01 g/mol
Exact Mass654.37
IUPAC Name—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Si]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H50Si/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)49-48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3
InChIKeyMSPMWPDDQHJXPP-UHFFFAOYSA-N
XLogP11.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.01
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 137158148?
The IUPAC name of CID 137158148 (CID 137158148) is not available.
What is the SMILES notation for CID 137158148?
The canonical SMILES for CID 137158148 is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Si]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of CID 137158148?
The InChIKey is MSPMWPDDQHJXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Si/c1-27-19-31(5)43(32(6)20-27)39-15-13-16-40(44-33(7)21-28(2)22-34(44)8)47(39)49-48-41(45-35(9)23-29(3)24-36(45)10)17-14-18-42(48)46-37(11)25-30(4)26-38(46)12/h13-26H,1-12H3.
What are the key properties of CID 137158148?
CID 137158148 has a molecular weight of 655.01 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137158148 is sourced from PubChem (CID 137158148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).