CID 176770730

C74H96F2N4Si2 — CID 176770730

IUPAC—
SMILESCC(C)[Si](c1cc2c3c4c(ncc3n3c5c(F)c6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1(CCCCC1)CCC%101CCCCC1)C1(CCCCC1)CCC41CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C74H96F2N4Si2/c1-43(2)81(44(3)4,45(5)6)49-37-51-57-55(41-77-69-61(57)71(25-17-13-18-26-71)33-35-73(69)29-21-15-22-30-73)79-65(51)53(39-49)59-63(75)68-60(64(76)67(59)79)54-40-50(82(46(7)8,47(9)10)48(11)12)38-52-58-56(80(68)66(52)54)42-78-70-62(58)72(27-19-14-20-28-72)34-36-74(70)31-23-16-24-32-74/h37-48H,13-36H2,1-12H3
InChIKeyNXDLGLNBJKRBFO-UHFFFAOYSA-N
MW1135.78 g/mol
LogP21.22
Rot. Bonds8

About CID 176770730

CID 176770730 (PubChem CID 176770730) has the molecular formula C74H96F2N4Si2 and a molecular weight of 1135.78 g/mol.

Molecular Properties

Compound NameCID 176770730
PubChem CID176770730
Molecular FormulaC74H96F2N4Si2
Molecular Weight1135.78 g/mol
Exact Mass1134.71
IUPAC Name—
SMILESCC(C)[Si](c1cc2c3c4c(ncc3n3c5c(F)c6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1(CCCCC1)CCC%101CCCCC1)C1(CCCCC1)CCC41CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C74H96F2N4Si2/c1-43(2)81(44(3)4,45(5)6)49-37-51-57-55(41-77-69-61(57)71(25-17-13-18-26-71)33-35-73(69)29-21-15-22-30-73)79-65(51)53(39-49)59-63(75)68-60(64(76)67(59)79)54-40-50(82(46(7)8,47(9)10)48(11)12)38-52-58-56(80(68)66(52)54)42-78-70-62(58)72(27-19-14-20-28-72)34-36-74(70)31-23-16-24-32-74/h37-48H,13-36H2,1-12H3
InChIKeyNXDLGLNBJKRBFO-UHFFFAOYSA-N
XLogP21.22
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.78
LogP ≤ 521.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 176770730?
The IUPAC name of CID 176770730 (CID 176770730) is not available.
What is the SMILES notation for CID 176770730?
The canonical SMILES for CID 176770730 is CC(C)[Si](c1cc2c3c4c(ncc3n3c5c(F)c6c7cc([Si](C(C)C)(C(C)C)C(C)C)cc8c9c%10c(ncc9n(c6c(F)c5c(c1)c23)c87)C1(CCCCC1)CCC%101CCCCC1)C1(CCCCC1)CCC41CCCCC1)(C(C)C)C(C)C.
What is the InChIKey of CID 176770730?
The InChIKey is NXDLGLNBJKRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H96F2N4Si2/c1-43(2)81(44(3)4,45(5)6)49-37-51-57-55(41-77-69-61(57)71(25-17-13-18-26-71)33-35-73(69)29-21-15-22-30-73)79-65(51)53(39-49)59-63(75)68-60(64(76)67(59)79)54-40-50(82(46(7)8,47(9)10)48(11)12)38-52-58-56(80(68)66(52)54)42-78-70-62(58)72(27-19-14-20-28-72)34-36-74(70)31-23-16-24-32-74/h37-48H,13-36H2,1-12H3.
What are the key properties of CID 176770730?
CID 176770730 has a molecular weight of 1135.78 g/mol, XLogP of 21.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176770730 is sourced from PubChem (CID 176770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).