CID 87506854

C120H212O13Si2 — CID 87506854

IUPAC—

SMILESCCCCCC(C)(C)Oc1cc(OC(C)(C)CCCCC)c(OC(C)(C)CCCCC)c([Si](O[Si](c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c1

InChIInChI=1S/C120H212O13Si2/c1-37-49-61-73-109(13,14)121-93-85-97(125-113(21,22)77-65-53-41-5)105(129-117(29,30)81-69-57-45-9)101(89-93)134(102-90-94(122-110(15,16)74-62-50-38-2)86-98(126-114(23,24)78-66-54-42-6)106(102)130-118(31,32)82-70-58-46-10)133-135(103-91-95(123-111(17,18)75-63-51-39-3)87-99(127-115(25,26)79-67-55-43-7)107(103)131-119(33,34)83-71-59-47-11)104-92-96(124-112(19,20)76-64-52-40-4)88-100(128-116(27,28)80-68-56-44-8)108(104)132-120(35,36)84-72-60-48-12/h85-92H,37-84H2,1-36H3

InChIKeyXFUBIDWIYUEURE-UHFFFAOYSA-N

MW1919.17 g/mol

LogP35.47

Rot. Bonds78

About CID 87506854

CID 87506854 (PubChem CID 87506854) has the molecular formula C120H212O13Si2 and a molecular weight of 1919.17 g/mol.

Molecular Properties

Compound Name	CID 87506854
PubChem CID	87506854
Molecular Formula	C120H212O13Si2
Molecular Weight	1919.17 g/mol
Exact Mass	1917.55
IUPAC Name	—
SMILES	CCCCCC(C)(C)Oc1cc(OC(C)(C)CCCCC)c(OC(C)(C)CCCCC)c([Si](O[Si](c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c1
InChI	InChI=1S/C120H212O13Si2/c1-37-49-61-73-109(13,14)121-93-85-97(125-113(21,22)77-65-53-41-5)105(129-117(29,30)81-69-57-45-9)101(89-93)134(102-90-94(122-110(15,16)74-62-50-38-2)86-98(126-114(23,24)78-66-54-42-6)106(102)130-118(31,32)82-70-58-46-10)133-135(103-91-95(123-111(17,18)75-63-51-39-3)87-99(127-115(25,26)79-67-55-43-7)107(103)131-119(33,34)83-71-59-47-11)104-92-96(124-112(19,20)76-64-52-40-4)88-100(128-116(27,28)80-68-56-44-8)108(104)132-120(35,36)84-72-60-48-12/h85-92H,37-84H2,1-36H3
InChIKey	XFUBIDWIYUEURE-UHFFFAOYSA-N
XLogP	35.47
TPSA	119.99 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	78
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1919.17
LogP ≤ 5	35.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 87506854?

The IUPAC name of CID 87506854 (CID 87506854) is not available.

What is the SMILES notation for CID 87506854?

The canonical SMILES for CID 87506854 is CCCCCC(C)(C)Oc1cc(OC(C)(C)CCCCC)c(OC(C)(C)CCCCC)c([Si](O[Si](c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c2cc(OC(C)(C)CCCCC)cc(OC(C)(C)CCCCC)c2OC(C)(C)CCCCC)c1.

What is the InChIKey of CID 87506854?

The InChIKey is XFUBIDWIYUEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H212O13Si2/c1-37-49-61-73-109(13,14)121-93-85-97(125-113(21,22)77-65-53-41-5)105(129-117(29,30)81-69-57-45-9)101(89-93)134(102-90-94(122-110(15,16)74-62-50-38-2)86-98(126-114(23,24)78-66-54-42-6)106(102)130-118(31,32)82-70-58-46-10)133-135(103-91-95(123-111(17,18)75-63-51-39-3)87-99(127-115(25,26)79-67-55-43-7)107(103)131-119(33,34)83-71-59-47-11)104-92-96(124-112(19,20)76-64-52-40-4)88-100(128-116(27,28)80-68-56-44-8)108(104)132-120(35,36)84-72-60-48-12/h85-92H,37-84H2,1-36H3.

What are the key properties of CID 87506854?

CID 87506854 has a molecular weight of 1919.17 g/mol, XLogP of 35.47, 78 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 87506854 is sourced from PubChem (CID 87506854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).