CID 59879663

C38H70B — CID 59879663

IUPAC—
SMILESCC1C(C)C2C(C1[B]C1C(C)C(C)C3C1C(C)(C)C(C)(C)C(C)(C)C3(C)C)C(C)(C)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C38H70B/c1-21-23(3)29(27-25(21)31(5,6)35(13,14)37(17,18)33(27,9)10)39-30-24(4)22(2)26-28(30)34(11,12)38(19,20)36(15,16)32(26,7)8/h21-30H,1-20H3
InChIKeyYPKFRECKBVHJRT-UHFFFAOYSA-N
MW537.79 g/mol
LogP11.54
Rot. Bonds2

About CID 59879663

CID 59879663 (PubChem CID 59879663) has the molecular formula C38H70B and a molecular weight of 537.79 g/mol.

Molecular Properties

Compound NameCID 59879663
PubChem CID59879663
Molecular FormulaC38H70B
Molecular Weight537.79 g/mol
Exact Mass537.56
IUPAC Name—
SMILESCC1C(C)C2C(C1[B]C1C(C)C(C)C3C1C(C)(C)C(C)(C)C(C)(C)C3(C)C)C(C)(C)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C38H70B/c1-21-23(3)29(27-25(21)31(5,6)35(13,14)37(17,18)33(27,9)10)39-30-24(4)22(2)26-28(30)34(11,12)38(19,20)36(15,16)32(26,7)8/h21-30H,1-20H3
InChIKeyYPKFRECKBVHJRT-UHFFFAOYSA-N
XLogP11.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 511.54
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 59879663?
The IUPAC name of CID 59879663 (CID 59879663) is not available.
What is the SMILES notation for CID 59879663?
The canonical SMILES for CID 59879663 is CC1C(C)C2C(C1[B]C1C(C)C(C)C3C1C(C)(C)C(C)(C)C(C)(C)C3(C)C)C(C)(C)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of CID 59879663?
The InChIKey is YPKFRECKBVHJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70B/c1-21-23(3)29(27-25(21)31(5,6)35(13,14)37(17,18)33(27,9)10)39-30-24(4)22(2)26-28(30)34(11,12)38(19,20)36(15,16)32(26,7)8/h21-30H,1-20H3.
What are the key properties of CID 59879663?
CID 59879663 has a molecular weight of 537.79 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59879663 is sourced from PubChem (CID 59879663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).