CID 167644972

C72H83BNO3 — CID 167644972

IUPAC—
SMILESC1=CC2CC1C1C3CC(Cc4ccccc4)C(C3)C21.C1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.C1=CC2CC1C1C3CCC(C3)C21.CC(=O)Oc1cccc(C2CC3C=CC2C3)c1.CC(=O)c1ccccc1.[B]=N
InChIInChI=1S/C19H22.C18H20.C15H16O2.C12H16.C8H8O.BHN/c1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-10(16)17-14-4-2-3-12(9-14)15-8-11-5-6-13(15)7-11;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-7(9)8-5-3-2-4-6-8;1-2/h1-7,13-19H,8-11H2;1-7,12-18H,8-10H2;2-6,9,11,13,15H,7-8H2,1H3;1-2,7-12H,3-6H2;2-6H,1H3;2H
InChIKeyHLXVIIGKPUMQTB-UHFFFAOYSA-N
MW1021.27 g/mol
LogP16.52
Rot. Bonds6

About CID 167644972

CID 167644972 (PubChem CID 167644972) has the molecular formula C72H83BNO3 and a molecular weight of 1021.27 g/mol.

Molecular Properties

Compound NameCID 167644972
PubChem CID167644972
Molecular FormulaC72H83BNO3
Molecular Weight1021.27 g/mol
Exact Mass1020.65
IUPAC Name—
SMILESC1=CC2CC1C1C3CC(Cc4ccccc4)C(C3)C21.C1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.C1=CC2CC1C1C3CCC(C3)C21.CC(=O)Oc1cccc(C2CC3C=CC2C3)c1.CC(=O)c1ccccc1.[B]=N
InChIInChI=1S/C19H22.C18H20.C15H16O2.C12H16.C8H8O.BHN/c1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-10(16)17-14-4-2-3-12(9-14)15-8-11-5-6-13(15)7-11;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-7(9)8-5-3-2-4-6-8;1-2/h1-7,13-19H,8-11H2;1-7,12-18H,8-10H2;2-6,9,11,13,15H,7-8H2,1H3;1-2,7-12H,3-6H2;2-6H,1H3;2H
InChIKeyHLXVIIGKPUMQTB-UHFFFAOYSA-N
XLogP16.52
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 516.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167644972?
The IUPAC name of CID 167644972 (CID 167644972) is not available.
What is the SMILES notation for CID 167644972?
The canonical SMILES for CID 167644972 is C1=CC2CC1C1C3CC(Cc4ccccc4)C(C3)C21.C1=CC2CC1C1C3CC(c4ccccc4)C(C3)C21.C1=CC2CC1C1C3CCC(C3)C21.CC(=O)Oc1cccc(C2CC3C=CC2C3)c1.CC(=O)c1ccccc1.[B]=N.
What is the InChIKey of CID 167644972?
The InChIKey is HLXVIIGKPUMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22.C18H20.C15H16O2.C12H16.C8H8O.BHN/c1-2-4-12(5-3-1)8-15-10-16-11-17(15)19-14-7-6-13(9-14)18(16)19;1-2-4-11(5-3-1)15-9-14-10-16(15)18-13-7-6-12(8-13)17(14)18;1-10(16)17-14-4-2-3-12(9-14)15-8-11-5-6-13(15)7-11;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-7(9)8-5-3-2-4-6-8;1-2/h1-7,13-19H,8-11H2;1-7,12-18H,8-10H2;2-6,9,11,13,15H,7-8H2,1H3;1-2,7-12H,3-6H2;2-6H,1H3;2H.
What are the key properties of CID 167644972?
CID 167644972 has a molecular weight of 1021.27 g/mol, XLogP of 16.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167644972 is sourced from PubChem (CID 167644972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).