CID 177421583

C50H36B- — CID 177421583

IUPAC—
SMILESc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C-]3B2C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C50H36B/c1-8-22-36(23-9-1)43-44(37-24-10-2-11-25-37)48(41-32-18-6-19-33-41)51-49(42-34-20-7-21-35-42)46(39-28-14-4-15-29-39)47(40-30-16-5-17-31-40)50(51)45(43)38-26-12-3-13-27-38/h1-35,49H/q-1
InChIKeyZUUOOXQSWUJHIK-UHFFFAOYSA-N
MW647.65 g/mol
LogP12.32
Rot. Bonds7

About CID 177421583

CID 177421583 (PubChem CID 177421583) has the molecular formula C50H36B- and a molecular weight of 647.65 g/mol.

Molecular Properties

Compound NameCID 177421583
PubChem CID177421583
Molecular FormulaC50H36B-
Molecular Weight647.65 g/mol
Exact Mass647.29
IUPAC Name—
SMILESc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C-]3B2C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1
InChIInChI=1S/C50H36B/c1-8-22-36(23-9-1)43-44(37-24-10-2-11-25-37)48(41-32-18-6-19-33-41)51-49(42-34-20-7-21-35-42)46(39-28-14-4-15-29-39)47(40-30-16-5-17-31-40)50(51)45(43)38-26-12-3-13-27-38/h1-35,49H/q-1
InChIKeyZUUOOXQSWUJHIK-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177421583?
The IUPAC name of CID 177421583 (CID 177421583) is not available.
What is the SMILES notation for CID 177421583?
The canonical SMILES for CID 177421583 is c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C-]3B2C(c2ccccc2)C(c2ccccc2)=C3c2ccccc2)cc1.
What is the InChIKey of CID 177421583?
The InChIKey is ZUUOOXQSWUJHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36B/c1-8-22-36(23-9-1)43-44(37-24-10-2-11-25-37)48(41-32-18-6-19-33-41)51-49(42-34-20-7-21-35-42)46(39-28-14-4-15-29-39)47(40-30-16-5-17-31-40)50(51)45(43)38-26-12-3-13-27-38/h1-35,49H/q-1.
What are the key properties of CID 177421583?
CID 177421583 has a molecular weight of 647.65 g/mol, XLogP of 12.32, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177421583 is sourced from PubChem (CID 177421583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).