CID 177319650

C32H30IN4O3- — CID 177319650

IUPAC—
SMILESCC1=C[I-]C=C(CCCNC(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4c(C)cc(C)cc34)cc2)O1
InChIInChI=1S/C32H30IN4O3/c1-20-14-21(2)30-27(15-20)28(16-29(37-30)24-6-4-12-34-19-24)32(39)36-25-10-8-23(9-11-25)31(38)35-13-5-7-26-18-33-17-22(3)40-26/h4,6,8-12,14-19H,5,7,13H2,1-3H3,(H,35,38)(H,36,39)/q-1
InChIKeyJIRLSLGRRBWTON-UHFFFAOYSA-N
MW645.52 g/mol
LogP3.50
Rot. Bonds8

About CID 177319650

CID 177319650 (PubChem CID 177319650) has the molecular formula C32H30IN4O3- and a molecular weight of 645.52 g/mol.

Molecular Properties

Compound NameCID 177319650
PubChem CID177319650
Molecular FormulaC32H30IN4O3-
Molecular Weight645.52 g/mol
Exact Mass645.14
IUPAC Name—
SMILESCC1=C[I-]C=C(CCCNC(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4c(C)cc(C)cc34)cc2)O1
InChIInChI=1S/C32H30IN4O3/c1-20-14-21(2)30-27(15-20)28(16-29(37-30)24-6-4-12-34-19-24)32(39)36-25-10-8-23(9-11-25)31(38)35-13-5-7-26-18-33-17-22(3)40-26/h4,6,8-12,14-19H,5,7,13H2,1-3H3,(H,35,38)(H,36,39)/q-1
InChIKeyJIRLSLGRRBWTON-UHFFFAOYSA-N
XLogP3.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177319650?
The IUPAC name of CID 177319650 (CID 177319650) is not available.
What is the SMILES notation for CID 177319650?
The canonical SMILES for CID 177319650 is CC1=C[I-]C=C(CCCNC(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4c(C)cc(C)cc34)cc2)O1.
What is the InChIKey of CID 177319650?
The InChIKey is JIRLSLGRRBWTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30IN4O3/c1-20-14-21(2)30-27(15-20)28(16-29(37-30)24-6-4-12-34-19-24)32(39)36-25-10-8-23(9-11-25)31(38)35-13-5-7-26-18-33-17-22(3)40-26/h4,6,8-12,14-19H,5,7,13H2,1-3H3,(H,35,38)(H,36,39)/q-1.
What are the key properties of CID 177319650?
CID 177319650 has a molecular weight of 645.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177319650 is sourced from PubChem (CID 177319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).