CID 89333689

C30H29BN6O — CID 89333689

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C30H29BN6O/c31-27-20-34-37-29(33-19-23-7-5-13-32-18-23)17-28(35-30(27)37)24-11-14-36(15-12-24)21-22-6-4-10-26(16-22)38-25-8-2-1-3-9-25/h1-10,13,16-18,20,24,33H,11-12,14-15,19,21H2
InChIKeyTVTNXXLOKGOTAS-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.70
Rot. Bonds8

About CID 89333689

CID 89333689 (PubChem CID 89333689) has the molecular formula C30H29BN6O and a molecular weight of 500.42 g/mol.

Molecular Properties

Compound NameCID 89333689
PubChem CID89333689
Molecular FormulaC30H29BN6O
Molecular Weight500.42 g/mol
Exact Mass500.25
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)nc12
InChIInChI=1S/C30H29BN6O/c31-27-20-34-37-29(33-19-23-7-5-13-32-18-23)17-28(35-30(27)37)24-11-14-36(15-12-24)21-22-6-4-10-26(16-22)38-25-8-2-1-3-9-25/h1-10,13,16-18,20,24,33H,11-12,14-15,19,21H2
InChIKeyTVTNXXLOKGOTAS-UHFFFAOYSA-N
XLogP4.70
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 89298180
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CID 89380013
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CID 89333622
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Frequently Asked Questions

What is the IUPAC name of CID 89333689?
The IUPAC name of CID 89333689 (CID 89333689) is not available.
What is the SMILES notation for CID 89333689?
The canonical SMILES for CID 89333689 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4cccc(Oc5ccccc5)c4)CC3)nc12.
What is the InChIKey of CID 89333689?
The InChIKey is TVTNXXLOKGOTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BN6O/c31-27-20-34-37-29(33-19-23-7-5-13-32-18-23)17-28(35-30(27)37)24-11-14-36(15-12-24)21-22-6-4-10-26(16-22)38-25-8-2-1-3-9-25/h1-10,13,16-18,20,24,33H,11-12,14-15,19,21H2.
What are the key properties of CID 89333689?
CID 89333689 has a molecular weight of 500.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89333689 is sourced from PubChem (CID 89333689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).