CID 54753856

C30H24Cl2N6O5S — CID 54753856

IUPAC—
SMILESCN1CC(c2ccccc2[N+](=O)[O-])C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H24Cl2N6O5S/c1-35-16-19(17-8-2-5-13-23(17)38(41)42)29(28(35)18-9-3-4-12-22(18)33-26(28)39)27(40)37-15-7-14-36-25(34-43-30(36,37)44-29)24-20(31)10-6-11-21(24)32/h2-6,8-13,19H,7,14-16H2,1H3,(H,33,39)
InChIKeyZXLAEKOZAPMHQE-UHFFFAOYSA-N
MW651.53 g/mol
LogP4.80
Rot. Bonds3

About CID 54753856

CID 54753856 (PubChem CID 54753856) has the molecular formula C30H24Cl2N6O5S and a molecular weight of 651.53 g/mol.

Molecular Properties

Compound NameCID 54753856
PubChem CID54753856
Molecular FormulaC30H24Cl2N6O5S
Molecular Weight651.53 g/mol
Exact Mass650.09
IUPAC Name—
SMILESCN1CC(c2ccccc2[N+](=O)[O-])C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H24Cl2N6O5S/c1-35-16-19(17-8-2-5-13-23(17)38(41)42)29(28(35)18-9-3-4-12-22(18)33-26(28)39)27(40)37-15-7-14-36-25(34-43-30(36,37)44-29)24-20(31)10-6-11-21(24)32/h2-6,8-13,19H,7,14-16H2,1H3,(H,33,39)
InChIKeyZXLAEKOZAPMHQE-UHFFFAOYSA-N
XLogP4.80
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54753856?
The IUPAC name of CID 54753856 (CID 54753856) is not available.
What is the SMILES notation for CID 54753856?
The canonical SMILES for CID 54753856 is CN1CC(c2ccccc2[N+](=O)[O-])C2(SC34ON=C(c5c(Cl)cccc5Cl)N3CCCN4C2=O)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 54753856?
The InChIKey is ZXLAEKOZAPMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N6O5S/c1-35-16-19(17-8-2-5-13-23(17)38(41)42)29(28(35)18-9-3-4-12-22(18)33-26(28)39)27(40)37-15-7-14-36-25(34-43-30(36,37)44-29)24-20(31)10-6-11-21(24)32/h2-6,8-13,19H,7,14-16H2,1H3,(H,33,39).
What are the key properties of CID 54753856?
CID 54753856 has a molecular weight of 651.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54753856 is sourced from PubChem (CID 54753856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).