CID 177018875

C34H47BN2OS — CID 177018875

IUPAC—
SMILESCc1nccc(-c2ccccc2)c1CSCC1CCC(C)O1.[B]C(C(/C=C\CCC)=C(C)\N=C\C)=C(/C)CC
InChIInChI=1S/C19H23NOS.C15H24BN/c1-14-8-9-17(21-14)12-22-13-19-15(2)20-11-10-18(19)16-6-4-3-5-7-16;1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3;8,10-11H,6-7,9H2,1-5H3/b;11-10-,14-13-,15-12-,17-8+
InChIKeyHUXGSTWBTVPOOI-UYKABSQPSA-N
MW542.64 g/mol
LogP9.42
Rot. Bonds11

About CID 177018875

CID 177018875 (PubChem CID 177018875) has the molecular formula C34H47BN2OS and a molecular weight of 542.64 g/mol.

Molecular Properties

Compound NameCID 177018875
PubChem CID177018875
Molecular FormulaC34H47BN2OS
Molecular Weight542.64 g/mol
Exact Mass542.35
IUPAC Name—
SMILESCc1nccc(-c2ccccc2)c1CSCC1CCC(C)O1.[B]C(C(/C=C\CCC)=C(C)\N=C\C)=C(/C)CC
InChIInChI=1S/C19H23NOS.C15H24BN/c1-14-8-9-17(21-14)12-22-13-19-15(2)20-11-10-18(19)16-6-4-3-5-7-16;1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3;8,10-11H,6-7,9H2,1-5H3/b;11-10-,14-13-,15-12-,17-8+
InChIKeyHUXGSTWBTVPOOI-UYKABSQPSA-N
XLogP9.42
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177018875?
The IUPAC name of CID 177018875 (CID 177018875) is not available.
What is the SMILES notation for CID 177018875?
The canonical SMILES for CID 177018875 is Cc1nccc(-c2ccccc2)c1CSCC1CCC(C)O1.[B]C(C(/C=C\CCC)=C(C)\N=C\C)=C(/C)CC.
What is the InChIKey of CID 177018875?
The InChIKey is HUXGSTWBTVPOOI-UYKABSQPSA-N. The full InChI is InChI=1S/C19H23NOS.C15H24BN/c1-14-8-9-17(21-14)12-22-13-19-15(2)20-11-10-18(19)16-6-4-3-5-7-16;1-6-9-10-11-14(13(5)17-8-3)15(16)12(4)7-2/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3;8,10-11H,6-7,9H2,1-5H3/b;11-10-,14-13-,15-12-,17-8+.
What are the key properties of CID 177018875?
CID 177018875 has a molecular weight of 542.64 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177018875 is sourced from PubChem (CID 177018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).