CID 88947058

C35H23BBrN5 — CID 88947058

IUPAC—
SMILES[B]c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1n2-c1ncc(Br)cc1C3(C)C
InChIInChI=1S/C35H23BBrN5/c1-35(2)27-16-22(33-40-31(20-9-5-3-6-10-20)39-32(41-33)21-11-7-4-8-12-21)15-26-25-17-23(36)13-14-29(25)42(30(26)27)34-28(35)18-24(37)19-38-34/h3-19H,1-2H3
InChIKeyZUGRPRFMCHVJAW-UHFFFAOYSA-N
MW604.32 g/mol
LogP7.56
Rot. Bonds3

About CID 88947058

CID 88947058 (PubChem CID 88947058) has the molecular formula C35H23BBrN5 and a molecular weight of 604.32 g/mol.

Molecular Properties

Compound NameCID 88947058
PubChem CID88947058
Molecular FormulaC35H23BBrN5
Molecular Weight604.32 g/mol
Exact Mass603.12
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1n2-c1ncc(Br)cc1C3(C)C
InChIInChI=1S/C35H23BBrN5/c1-35(2)27-16-22(33-40-31(20-9-5-3-6-10-20)39-32(41-33)21-11-7-4-8-12-21)15-26-25-17-23(36)13-14-29(25)42(30(26)27)34-28(35)18-24(37)19-38-34/h3-19H,1-2H3
InChIKeyZUGRPRFMCHVJAW-UHFFFAOYSA-N
XLogP7.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.32
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 88947058?
The IUPAC name of CID 88947058 (CID 88947058) is not available.
What is the SMILES notation for CID 88947058?
The canonical SMILES for CID 88947058 is [B]c1ccc2c(c1)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1n2-c1ncc(Br)cc1C3(C)C.
What is the InChIKey of CID 88947058?
The InChIKey is ZUGRPRFMCHVJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23BBrN5/c1-35(2)27-16-22(33-40-31(20-9-5-3-6-10-20)39-32(41-33)21-11-7-4-8-12-21)15-26-25-17-23(36)13-14-29(25)42(30(26)27)34-28(35)18-24(37)19-38-34/h3-19H,1-2H3.
What are the key properties of CID 88947058?
CID 88947058 has a molecular weight of 604.32 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88947058 is sourced from PubChem (CID 88947058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).