CID 136701578

C117H81F12Si — CID 136701578

IUPAC—
SMILESFc1ccc(C(c2ccc(F)cc2)c2ccc(C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)[Si](C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C117H81F12Si/c118-97-49-25-79(26-50-97)109(80-27-51-98(119)52-28-80)73-1-13-91(14-2-73)115(92-15-3-74(4-16-92)110(81-29-53-99(120)54-30-81)82-31-55-100(121)56-32-82)130(116(93-17-5-75(6-18-93)111(83-33-57-101(122)58-34-83)84-35-59-102(123)60-36-84)94-19-7-76(8-20-94)112(85-37-61-103(124)62-38-85)86-39-63-104(125)64-40-86)117(95-21-9-77(10-22-95)113(87-41-65-105(126)66-42-87)88-43-67-106(127)68-44-88)96-23-11-78(12-24-96)114(89-45-69-107(128)70-46-89)90-47-71-108(129)72-48-90/h1-72,109-117H
InChIKeyAGWOHDGSDIHBQW-UHFFFAOYSA-N
MW1743.00 g/mol
LogP30.35
Rot. Bonds27

About CID 136701578

CID 136701578 (PubChem CID 136701578) has the molecular formula C117H81F12Si and a molecular weight of 1743.00 g/mol.

Molecular Properties

Compound NameCID 136701578
PubChem CID136701578
Molecular FormulaC117H81F12Si
Molecular Weight1743.00 g/mol
Exact Mass1741.59
IUPAC Name—
SMILESFc1ccc(C(c2ccc(F)cc2)c2ccc(C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)[Si](C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1
InChIInChI=1S/C117H81F12Si/c118-97-49-25-79(26-50-97)109(80-27-51-98(119)52-28-80)73-1-13-91(14-2-73)115(92-15-3-74(4-16-92)110(81-29-53-99(120)54-30-81)82-31-55-100(121)56-32-82)130(116(93-17-5-75(6-18-93)111(83-33-57-101(122)58-34-83)84-35-59-102(123)60-36-84)94-19-7-76(8-20-94)112(85-37-61-103(124)62-38-85)86-39-63-104(125)64-40-86)117(95-21-9-77(10-22-95)113(87-41-65-105(126)66-42-87)88-43-67-106(127)68-44-88)96-23-11-78(12-24-96)114(89-45-69-107(128)70-46-89)90-47-71-108(129)72-48-90/h1-72,109-117H
InChIKeyAGWOHDGSDIHBQW-UHFFFAOYSA-N
XLogP30.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001743.00
LogP ≤ 530.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 136701578?
The IUPAC name of CID 136701578 (CID 136701578) is not available.
What is the SMILES notation for CID 136701578?
The canonical SMILES for CID 136701578 is Fc1ccc(C(c2ccc(F)cc2)c2ccc(C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)[Si](C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)C(c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)c3ccc(C(c4ccc(F)cc4)c4ccc(F)cc4)cc3)cc2)cc1.
What is the InChIKey of CID 136701578?
The InChIKey is AGWOHDGSDIHBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H81F12Si/c118-97-49-25-79(26-50-97)109(80-27-51-98(119)52-28-80)73-1-13-91(14-2-73)115(92-15-3-74(4-16-92)110(81-29-53-99(120)54-30-81)82-31-55-100(121)56-32-82)130(116(93-17-5-75(6-18-93)111(83-33-57-101(122)58-34-83)84-35-59-102(123)60-36-84)94-19-7-76(8-20-94)112(85-37-61-103(124)62-38-85)86-39-63-104(125)64-40-86)117(95-21-9-77(10-22-95)113(87-41-65-105(126)66-42-87)88-43-67-106(127)68-44-88)96-23-11-78(12-24-96)114(89-45-69-107(128)70-46-89)90-47-71-108(129)72-48-90/h1-72,109-117H.
What are the key properties of CID 136701578?
CID 136701578 has a molecular weight of 1743.00 g/mol, XLogP of 30.35, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136701578 is sourced from PubChem (CID 136701578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).