CID 175329232

C30H31BN3 — CID 175329232

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(C3(c4ccccc4)[B]NC=C3)c2)c1
InChIInChI=1S/C30H31BN3/c1-21(2)27-14-9-15-28(22(3)4)29(27)23-19-33-34(20-23)26-13-8-12-25(18-26)30(16-17-32-31-30)24-10-6-5-7-11-24/h5-22,32H,1-4H3
InChIKeyFUJAQSVPVJMROX-UHFFFAOYSA-N
MW444.41 g/mol
LogP6.77
Rot. Bonds6

About CID 175329232

CID 175329232 (PubChem CID 175329232) has the molecular formula C30H31BN3 and a molecular weight of 444.41 g/mol.

Molecular Properties

Compound NameCID 175329232
PubChem CID175329232
Molecular FormulaC30H31BN3
Molecular Weight444.41 g/mol
Exact Mass444.26
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(C3(c4ccccc4)[B]NC=C3)c2)c1
InChIInChI=1S/C30H31BN3/c1-21(2)27-14-9-15-28(22(3)4)29(27)23-19-33-34(20-23)26-13-8-12-25(18-26)30(16-17-32-31-30)24-10-6-5-7-11-24/h5-22,32H,1-4H3
InChIKeyFUJAQSVPVJMROX-UHFFFAOYSA-N
XLogP6.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 175329232?
The IUPAC name of CID 175329232 (CID 175329232) is not available.
What is the SMILES notation for CID 175329232?
The canonical SMILES for CID 175329232 is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2cccc(C3(c4ccccc4)[B]NC=C3)c2)c1.
What is the InChIKey of CID 175329232?
The InChIKey is FUJAQSVPVJMROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BN3/c1-21(2)27-14-9-15-28(22(3)4)29(27)23-19-33-34(20-23)26-13-8-12-25(18-26)30(16-17-32-31-30)24-10-6-5-7-11-24/h5-22,32H,1-4H3.
What are the key properties of CID 175329232?
CID 175329232 has a molecular weight of 444.41 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175329232 is sourced from PubChem (CID 175329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).