CID 163993358

C61H61B — CID 163993358

IUPAC—
SMILES[B]c1cc(CCCCCCC2(c3ccc4c(c3)CC4)C3=C(CCC=C3)c3ccccc32)c(C)cc1CCCCCCC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C61H61B/c1-42-38-48(19-7-3-5-17-37-61(50-35-33-44-29-31-47(44)40-50)57-26-14-10-22-53(57)54-23-11-15-27-58(54)61)59(62)41-45(42)18-6-2-4-16-36-60(49-34-32-43-28-30-46(43)39-49)55-24-12-8-20-51(55)52-21-9-13-25-56(52)60/h8,10-15,20,22-27,32-35,38-41H,2-7,9,16-19,21,28-31,36-37H2,1H3
InChIKeyLLEQMDKASJUSDA-UHFFFAOYSA-N
MW804.97 g/mol
LogP14.09
Rot. Bonds16

About CID 163993358

CID 163993358 (PubChem CID 163993358) has the molecular formula C61H61B and a molecular weight of 804.97 g/mol.

Molecular Properties

Compound NameCID 163993358
PubChem CID163993358
Molecular FormulaC61H61B
Molecular Weight804.97 g/mol
Exact Mass804.49
IUPAC Name—
SMILES[B]c1cc(CCCCCCC2(c3ccc4c(c3)CC4)C3=C(CCC=C3)c3ccccc32)c(C)cc1CCCCCCC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21
InChIInChI=1S/C61H61B/c1-42-38-48(19-7-3-5-17-37-61(50-35-33-44-29-31-47(44)40-50)57-26-14-10-22-53(57)54-23-11-15-27-58(54)61)59(62)41-45(42)18-6-2-4-16-36-60(49-34-32-43-28-30-46(43)39-49)55-24-12-8-20-51(55)52-21-9-13-25-56(52)60/h8,10-15,20,22-27,32-35,38-41H,2-7,9,16-19,21,28-31,36-37H2,1H3
InChIKeyLLEQMDKASJUSDA-UHFFFAOYSA-N
XLogP14.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.97
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163993358?
The IUPAC name of CID 163993358 (CID 163993358) is not available.
What is the SMILES notation for CID 163993358?
The canonical SMILES for CID 163993358 is [B]c1cc(CCCCCCC2(c3ccc4c(c3)CC4)C3=C(CCC=C3)c3ccccc32)c(C)cc1CCCCCCC1(c2ccc3c(c2)CC3)c2ccccc2-c2ccccc21.
What is the InChIKey of CID 163993358?
The InChIKey is LLEQMDKASJUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61B/c1-42-38-48(19-7-3-5-17-37-61(50-35-33-44-29-31-47(44)40-50)57-26-14-10-22-53(57)54-23-11-15-27-58(54)61)59(62)41-45(42)18-6-2-4-16-36-60(49-34-32-43-28-30-46(43)39-49)55-24-12-8-20-51(55)52-21-9-13-25-56(52)60/h8,10-15,20,22-27,32-35,38-41H,2-7,9,16-19,21,28-31,36-37H2,1H3.
What are the key properties of CID 163993358?
CID 163993358 has a molecular weight of 804.97 g/mol, XLogP of 14.09, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163993358 is sourced from PubChem (CID 163993358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).