CID 89125579

C30H18BNS2 — CID 89125579

IUPAC—
SMILES[B]c1nc(-c2ccccc2)sc1-c1c(C#Cc2ccccc2)sc(C#Cc2ccccc2)c1C
InChIInChI=1S/C30H18BNS2/c1-21-25(19-17-22-11-5-2-6-12-22)33-26(20-18-23-13-7-3-8-14-23)27(21)28-29(31)32-30(34-28)24-15-9-4-10-16-24/h2-16H,1H3
InChIKeyADLUUJSDSDZSNO-UHFFFAOYSA-N
MW467.43 g/mol
LogP6.44
Rot. Bonds2

About CID 89125579

CID 89125579 (PubChem CID 89125579) has the molecular formula C30H18BNS2 and a molecular weight of 467.43 g/mol.

Molecular Properties

Compound NameCID 89125579
PubChem CID89125579
Molecular FormulaC30H18BNS2
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC Name—
SMILES[B]c1nc(-c2ccccc2)sc1-c1c(C#Cc2ccccc2)sc(C#Cc2ccccc2)c1C
InChIInChI=1S/C30H18BNS2/c1-21-25(19-17-22-11-5-2-6-12-22)33-26(20-18-23-13-7-3-8-14-23)27(21)28-29(31)32-30(34-28)24-15-9-4-10-16-24/h2-16H,1H3
InChIKeyADLUUJSDSDZSNO-UHFFFAOYSA-N
XLogP6.44
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89125579?
The IUPAC name of CID 89125579 (CID 89125579) is not available.
What is the SMILES notation for CID 89125579?
The canonical SMILES for CID 89125579 is [B]c1nc(-c2ccccc2)sc1-c1c(C#Cc2ccccc2)sc(C#Cc2ccccc2)c1C.
What is the InChIKey of CID 89125579?
The InChIKey is ADLUUJSDSDZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BNS2/c1-21-25(19-17-22-11-5-2-6-12-22)33-26(20-18-23-13-7-3-8-14-23)27(21)28-29(31)32-30(34-28)24-15-9-4-10-16-24/h2-16H,1H3.
What are the key properties of CID 89125579?
CID 89125579 has a molecular weight of 467.43 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89125579 is sourced from PubChem (CID 89125579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).