CID 177209645

C31H20B3NO — CID 177209645

IUPAC—
SMILES[B]c1c([B])c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)cc2)c2c(=C/C=C)/c(=C\C)oc2c1[B]
InChIInChI=1S/C31H20B3NO/c1-3-7-21-25(4-2)36-31-27(21)26(28(32)29(33)30(31)34)18-12-10-17(11-13-18)19-14-15-24-22(16-19)20-8-5-6-9-23(20)35-24/h3-16,35H,1H2,2H3/b21-7+,25-4+
InChIKeyHLHTWBXTUGVKNR-MMIHJECKSA-N
MW454.94 g/mol
LogP3.55
Rot. Bonds3

About CID 177209645

CID 177209645 (PubChem CID 177209645) has the molecular formula C31H20B3NO and a molecular weight of 454.94 g/mol.

Molecular Properties

Compound NameCID 177209645
PubChem CID177209645
Molecular FormulaC31H20B3NO
Molecular Weight454.94 g/mol
Exact Mass455.18
IUPAC Name—
SMILES[B]c1c([B])c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)cc2)c2c(=C/C=C)/c(=C\C)oc2c1[B]
InChIInChI=1S/C31H20B3NO/c1-3-7-21-25(4-2)36-31-27(21)26(28(32)29(33)30(31)34)18-12-10-17(11-13-18)19-14-15-24-22(16-19)20-8-5-6-9-23(20)35-24/h3-16,35H,1H2,2H3/b21-7+,25-4+
InChIKeyHLHTWBXTUGVKNR-MMIHJECKSA-N
XLogP3.55
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177209645?
The IUPAC name of CID 177209645 (CID 177209645) is not available.
What is the SMILES notation for CID 177209645?
The canonical SMILES for CID 177209645 is [B]c1c([B])c(-c2ccc(-c3ccc4[nH]c5ccccc5c4c3)cc2)c2c(=C/C=C)/c(=C\C)oc2c1[B].
What is the InChIKey of CID 177209645?
The InChIKey is HLHTWBXTUGVKNR-MMIHJECKSA-N. The full InChI is InChI=1S/C31H20B3NO/c1-3-7-21-25(4-2)36-31-27(21)26(28(32)29(33)30(31)34)18-12-10-17(11-13-18)19-14-15-24-22(16-19)20-8-5-6-9-23(20)35-24/h3-16,35H,1H2,2H3/b21-7+,25-4+.
What are the key properties of CID 177209645?
CID 177209645 has a molecular weight of 454.94 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177209645 is sourced from PubChem (CID 177209645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).