CID 148900604

C35H26IN2- — CID 148900604

IUPAC—
SMILESCc1ccc(C2=NC(c3ccc(-c4ccccc4)cc3)=NC(c3ccc(-c4ccccc4)cc3)=C[I-]2)cc1
InChIInChI=1S/C35H26IN2/c1-25-12-14-31(15-13-25)34-36-24-33(30-20-16-28(17-21-30)26-8-4-2-5-9-26)37-35(38-34)32-22-18-29(19-23-32)27-10-6-3-7-11-27/h2-24H,1H3/q-1
InChIKeyHAGQNZBNTPYKMY-UHFFFAOYSA-N
MW601.51 g/mol
LogP5.62
Rot. Bonds5

About CID 148900604

CID 148900604 (PubChem CID 148900604) has the molecular formula C35H26IN2- and a molecular weight of 601.51 g/mol.

Molecular Properties

Compound NameCID 148900604
PubChem CID148900604
Molecular FormulaC35H26IN2-
Molecular Weight601.51 g/mol
Exact Mass601.11
IUPAC Name—
SMILESCc1ccc(C2=NC(c3ccc(-c4ccccc4)cc3)=NC(c3ccc(-c4ccccc4)cc3)=C[I-]2)cc1
InChIInChI=1S/C35H26IN2/c1-25-12-14-31(15-13-25)34-36-24-33(30-20-16-28(17-21-30)26-8-4-2-5-9-26)37-35(38-34)32-22-18-29(19-23-32)27-10-6-3-7-11-27/h2-24H,1H3/q-1
InChIKeyHAGQNZBNTPYKMY-UHFFFAOYSA-N
XLogP5.62
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 148900604?
The IUPAC name of CID 148900604 (CID 148900604) is not available.
What is the SMILES notation for CID 148900604?
The canonical SMILES for CID 148900604 is Cc1ccc(C2=NC(c3ccc(-c4ccccc4)cc3)=NC(c3ccc(-c4ccccc4)cc3)=C[I-]2)cc1.
What is the InChIKey of CID 148900604?
The InChIKey is HAGQNZBNTPYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26IN2/c1-25-12-14-31(15-13-25)34-36-24-33(30-20-16-28(17-21-30)26-8-4-2-5-9-26)37-35(38-34)32-22-18-29(19-23-32)27-10-6-3-7-11-27/h2-24H,1H3/q-1.
What are the key properties of CID 148900604?
CID 148900604 has a molecular weight of 601.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148900604 is sourced from PubChem (CID 148900604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).