CID 153495573

C34H25BN5Pt-3 — CID 153495573

IUPAC—
SMILESCC1=NN(C)[CH-]N1c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4cc(C)ccn4)[c-]c3N12.[Pt]
InChIInChI=1S/C34H25BN5.Pt/c1-22-16-17-36-32(18-22)24-12-14-28-26-8-4-6-10-30(26)35-31-11-7-5-9-27(31)29-15-13-25(39-21-38(3)37-23(39)2)20-34(29)40(35)33(28)19-24;/h4-18,21H,1-3H3;/q-3;
InChIKeyROJQGKCDOSYSFF-UHFFFAOYSA-N
MW709.50 g/mol
LogP5.76
Rot. Bonds2

About CID 153495573

CID 153495573 (PubChem CID 153495573) has the molecular formula C34H25BN5Pt-3 and a molecular weight of 709.50 g/mol.

Molecular Properties

Compound NameCID 153495573
PubChem CID153495573
Molecular FormulaC34H25BN5Pt-3
Molecular Weight709.50 g/mol
Exact Mass709.19
IUPAC Name—
SMILESCC1=NN(C)[CH-]N1c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4cc(C)ccn4)[c-]c3N12.[Pt]
InChIInChI=1S/C34H25BN5.Pt/c1-22-16-17-36-32(18-22)24-12-14-28-26-8-4-6-10-30(26)35-31-11-7-5-9-27(31)29-15-13-25(39-21-38(3)37-23(39)2)20-34(29)40(35)33(28)19-24;/h4-18,21H,1-3H3;/q-3;
InChIKeyROJQGKCDOSYSFF-UHFFFAOYSA-N
XLogP5.76
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 153495292
CID 153495292
CID 153495586
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CID 153495473
CID 153495473
CID 162274924
CID 162274924
CID 153495304
CID 153495304
CID 162273396
CID 162273396
CID 153495441
CID 153495441
CID 153495443
CID 153495443
CID 153495432
CID 153495432
CID 153495280
CID 153495280
CID 162293438
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CID 162273385
CID 162273385

Frequently Asked Questions

What is the IUPAC name of CID 153495573?
The IUPAC name of CID 153495573 (CID 153495573) is not available.
What is the SMILES notation for CID 153495573?
The canonical SMILES for CID 153495573 is CC1=NN(C)[CH-]N1c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-c4cc(C)ccn4)[c-]c3N12.[Pt].
What is the InChIKey of CID 153495573?
The InChIKey is ROJQGKCDOSYSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BN5.Pt/c1-22-16-17-36-32(18-22)24-12-14-28-26-8-4-6-10-30(26)35-31-11-7-5-9-27(31)29-15-13-25(39-21-38(3)37-23(39)2)20-34(29)40(35)33(28)19-24;/h4-18,21H,1-3H3;/q-3;.
What are the key properties of CID 153495573?
CID 153495573 has a molecular weight of 709.50 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495573 is sourced from PubChem (CID 153495573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).