CID 161430430

C102H171BF5 — CID 161430430

IUPAC—
SMILESC.C.C.C.C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[B].[H][2H]
InChIInChI=1S/C8H8F2.3C8H9F.5C8H16.3C8H10.6CH4.B.H2/c1-5-3-4-6(2)8(10)7(5)9;3*1-6-3-4-7(2)8(9)5-6;8*1-7-3-5-8(2)6-4-7;;;;;;;;/h3-4H,1-2H3;3*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3*3-6H,1-2H3;6*1H4;;1H/i;;;;;;;;;;;;;;;;;;;1+1
InChIKeyKDRGFFLUUGIXLA-RQHGZCKJSA-N
MW1504.30 g/mol
LogP34.66
Rot. Bonds

About CID 161430430

CID 161430430 (PubChem CID 161430430) has the molecular formula C102H171BF5 and a molecular weight of 1504.30 g/mol.

Molecular Properties

Compound NameCID 161430430
PubChem CID161430430
Molecular FormulaC102H171BF5
Molecular Weight1504.30 g/mol
Exact Mass1503.35
IUPAC Name—
SMILESC.C.C.C.C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[B].[H][2H]
InChIInChI=1S/C8H8F2.3C8H9F.5C8H16.3C8H10.6CH4.B.H2/c1-5-3-4-6(2)8(10)7(5)9;3*1-6-3-4-7(2)8(9)5-6;8*1-7-3-5-8(2)6-4-7;;;;;;;;/h3-4H,1-2H3;3*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3*3-6H,1-2H3;6*1H4;;1H/i;;;;;;;;;;;;;;;;;;;1+1
InChIKeyKDRGFFLUUGIXLA-RQHGZCKJSA-N
XLogP34.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001504.30
LogP ≤ 534.66
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 161430430?
The IUPAC name of CID 161430430 (CID 161430430) is not available.
What is the SMILES notation for CID 161430430?
The canonical SMILES for CID 161430430 is C.C.C.C.C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[B].[H][2H].
What is the InChIKey of CID 161430430?
The InChIKey is KDRGFFLUUGIXLA-RQHGZCKJSA-N. The full InChI is InChI=1S/C8H8F2.3C8H9F.5C8H16.3C8H10.6CH4.B.H2/c1-5-3-4-6(2)8(10)7(5)9;3*1-6-3-4-7(2)8(9)5-6;8*1-7-3-5-8(2)6-4-7;;;;;;;;/h3-4H,1-2H3;3*3-5H,1-2H3;5*7-8H,3-6H2,1-2H3;3*3-6H,1-2H3;6*1H4;;1H/i;;;;;;;;;;;;;;;;;;;1+1.
What are the key properties of CID 161430430?
CID 161430430 has a molecular weight of 1504.30 g/mol, XLogP of 34.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161430430 is sourced from PubChem (CID 161430430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).