CID 159413466

C73H64B4O4 — CID 159413466

IUPAC—
SMILESC.C.C.[B]C1(C)C=Cc2c(c3c(c4ccccc24)-c2ccccc2C3)O1.[B]C1(C)C=Cc2c(ccc3ccccc23)O1.[B]C1(C)C=Cc2c3c(c4ccccc4c2O1)-c1ccccc1C3.[B]C1(C)C=Cc2ccc3ccccc3c2O1
InChIInChI=1S/2C21H15BO.2C14H11BO.3CH4/c1-21(22)11-10-17-18-12-13-6-2-3-7-14(13)19(18)15-8-4-5-9-16(15)20(17)23-21;1-21(22)11-10-17-15-8-4-5-9-16(15)19-14-7-3-2-6-13(14)12-18(19)20(17)23-21;1-14(15)9-8-11-7-6-10-4-2-3-5-12(10)13(11)16-14;1-14(15)9-8-12-11-5-3-2-4-10(11)6-7-13(12)16-14;;;/h2*2-11H,12H2,1H3;2*2-9H,1H3;3*1H4
InChIKeyYMZPNOZWTPXPPH-UHFFFAOYSA-N
MW1048.56 g/mol
LogP17.57
Rot. Bonds

About CID 159413466

CID 159413466 (PubChem CID 159413466) has the molecular formula C73H64B4O4 and a molecular weight of 1048.56 g/mol.

Molecular Properties

Compound NameCID 159413466
PubChem CID159413466
Molecular FormulaC73H64B4O4
Molecular Weight1048.56 g/mol
Exact Mass1048.52
IUPAC Name—
SMILESC.C.C.[B]C1(C)C=Cc2c(c3c(c4ccccc24)-c2ccccc2C3)O1.[B]C1(C)C=Cc2c(ccc3ccccc23)O1.[B]C1(C)C=Cc2c3c(c4ccccc4c2O1)-c1ccccc1C3.[B]C1(C)C=Cc2ccc3ccccc3c2O1
InChIInChI=1S/2C21H15BO.2C14H11BO.3CH4/c1-21(22)11-10-17-18-12-13-6-2-3-7-14(13)19(18)15-8-4-5-9-16(15)20(17)23-21;1-21(22)11-10-17-15-8-4-5-9-16(15)19-14-7-3-2-6-13(14)12-18(19)20(17)23-21;1-14(15)9-8-11-7-6-10-4-2-3-5-12(10)13(11)16-14;1-14(15)9-8-12-11-5-3-2-4-10(11)6-7-13(12)16-14;;;/h2*2-11H,12H2,1H3;2*2-9H,1H3;3*1H4
InChIKeyYMZPNOZWTPXPPH-UHFFFAOYSA-N
XLogP17.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.56
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 159413466?
The IUPAC name of CID 159413466 (CID 159413466) is not available.
What is the SMILES notation for CID 159413466?
The canonical SMILES for CID 159413466 is C.C.C.[B]C1(C)C=Cc2c(c3c(c4ccccc24)-c2ccccc2C3)O1.[B]C1(C)C=Cc2c(ccc3ccccc23)O1.[B]C1(C)C=Cc2c3c(c4ccccc4c2O1)-c1ccccc1C3.[B]C1(C)C=Cc2ccc3ccccc3c2O1.
What is the InChIKey of CID 159413466?
The InChIKey is YMZPNOZWTPXPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15BO.2C14H11BO.3CH4/c1-21(22)11-10-17-18-12-13-6-2-3-7-14(13)19(18)15-8-4-5-9-16(15)20(17)23-21;1-21(22)11-10-17-15-8-4-5-9-16(15)19-14-7-3-2-6-13(14)12-18(19)20(17)23-21;1-14(15)9-8-11-7-6-10-4-2-3-5-12(10)13(11)16-14;1-14(15)9-8-12-11-5-3-2-4-10(11)6-7-13(12)16-14;;;/h2*2-11H,12H2,1H3;2*2-9H,1H3;3*1H4.
What are the key properties of CID 159413466?
CID 159413466 has a molecular weight of 1048.56 g/mol, XLogP of 17.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159413466 is sourced from PubChem (CID 159413466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).