CID 89095746

C36H29BN2 — CID 89095746

IUPAC—
SMILES[B]c1ccc(N2c3ccccc3C3C=C(C4=CCC5C(=C4)C4=C(CCC=C4)N5c4ccccc4)C=CC32)cc1
InChIInChI=1S/C36H29BN2/c37-26-16-18-28(19-17-26)39-34-13-7-5-11-30(34)32-23-25(15-21-36(32)39)24-14-20-35-31(22-24)29-10-4-6-12-33(29)38(35)27-8-2-1-3-9-27/h1-5,7-11,13-19,21-23,32,35-36H,6,12,20H2
InChIKeyYAWDLHIPUFNUTF-UHFFFAOYSA-N
MW500.45 g/mol
LogP7.33
Rot. Bonds3

About CID 89095746

CID 89095746 (PubChem CID 89095746) has the molecular formula C36H29BN2 and a molecular weight of 500.45 g/mol.

Molecular Properties

Compound NameCID 89095746
PubChem CID89095746
Molecular FormulaC36H29BN2
Molecular Weight500.45 g/mol
Exact Mass500.24
IUPAC Name—
SMILES[B]c1ccc(N2c3ccccc3C3C=C(C4=CCC5C(=C4)C4=C(CCC=C4)N5c4ccccc4)C=CC32)cc1
InChIInChI=1S/C36H29BN2/c37-26-16-18-28(19-17-26)39-34-13-7-5-11-30(34)32-23-25(15-21-36(32)39)24-14-20-35-31(22-24)29-10-4-6-12-33(29)38(35)27-8-2-1-3-9-27/h1-5,7-11,13-19,21-23,32,35-36H,6,12,20H2
InChIKeyYAWDLHIPUFNUTF-UHFFFAOYSA-N
XLogP7.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 89095746?
The IUPAC name of CID 89095746 (CID 89095746) is not available.
What is the SMILES notation for CID 89095746?
The canonical SMILES for CID 89095746 is [B]c1ccc(N2c3ccccc3C3C=C(C4=CCC5C(=C4)C4=C(CCC=C4)N5c4ccccc4)C=CC32)cc1.
What is the InChIKey of CID 89095746?
The InChIKey is YAWDLHIPUFNUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BN2/c37-26-16-18-28(19-17-26)39-34-13-7-5-11-30(34)32-23-25(15-21-36(32)39)24-14-20-35-31(22-24)29-10-4-6-12-33(29)38(35)27-8-2-1-3-9-27/h1-5,7-11,13-19,21-23,32,35-36H,6,12,20H2.
What are the key properties of CID 89095746?
CID 89095746 has a molecular weight of 500.45 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89095746 is sourced from PubChem (CID 89095746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).