CID 163999637

C30H25BBrN3S — CID 163999637

IUPAC—
SMILES[B]c1sc(Br)c2nc(-c3ccccc3)c(-c3ccc4c5ccccc5n(CCCCCC)c4c3)nc12
InChIInChI=1S/C30H25BBrN3S/c1-2-3-4-10-17-35-23-14-9-8-13-21(23)22-16-15-20(18-24(22)35)26-25(19-11-6-5-7-12-19)34-28-27(33-26)29(31)36-30(28)32/h5-9,11-16,18H,2-4,10,17H2,1H3
InChIKeyFKBIIMAEPATDLM-UHFFFAOYSA-N
MW550.33 g/mol
LogP8.27
Rot. Bonds7

About CID 163999637

CID 163999637 (PubChem CID 163999637) has the molecular formula C30H25BBrN3S and a molecular weight of 550.33 g/mol.

Molecular Properties

Compound NameCID 163999637
PubChem CID163999637
Molecular FormulaC30H25BBrN3S
Molecular Weight550.33 g/mol
Exact Mass549.10
IUPAC Name—
SMILES[B]c1sc(Br)c2nc(-c3ccccc3)c(-c3ccc4c5ccccc5n(CCCCCC)c4c3)nc12
InChIInChI=1S/C30H25BBrN3S/c1-2-3-4-10-17-35-23-14-9-8-13-21(23)22-16-15-20(18-24(22)35)26-25(19-11-6-5-7-12-19)34-28-27(33-26)29(31)36-30(28)32/h5-9,11-16,18H,2-4,10,17H2,1H3
InChIKeyFKBIIMAEPATDLM-UHFFFAOYSA-N
XLogP8.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.33
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163999637?
The IUPAC name of CID 163999637 (CID 163999637) is not available.
What is the SMILES notation for CID 163999637?
The canonical SMILES for CID 163999637 is [B]c1sc(Br)c2nc(-c3ccccc3)c(-c3ccc4c5ccccc5n(CCCCCC)c4c3)nc12.
What is the InChIKey of CID 163999637?
The InChIKey is FKBIIMAEPATDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BBrN3S/c1-2-3-4-10-17-35-23-14-9-8-13-21(23)22-16-15-20(18-24(22)35)26-25(19-11-6-5-7-12-19)34-28-27(33-26)29(31)36-30(28)32/h5-9,11-16,18H,2-4,10,17H2,1H3.
What are the key properties of CID 163999637?
CID 163999637 has a molecular weight of 550.33 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163999637 is sourced from PubChem (CID 163999637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).