CID 171732656

C47H35BN3Pt+ — CID 171732656

IUPAC—
SMILESCC1(C)c2ccc[c-]c2N2c3[c-]cccc3B(c3ccccc3)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4]
InChIInChI=1S/C27H20BN.C20H15N2.Pt/c1-27(2)20-13-6-8-17-24(20)29-25-18-9-7-15-22(25)28(19-11-4-3-5-12-19)23-16-10-14-21(27)26(23)29;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h3-16H,1-2H3;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeySKFHZWQCZGQJHS-UHFFFAOYSA-N
MW847.71 g/mol
LogP8.04
Rot. Bonds3

About CID 171732656

CID 171732656 (PubChem CID 171732656) has the molecular formula C47H35BN3Pt+ and a molecular weight of 847.71 g/mol.

Molecular Properties

Compound NameCID 171732656
PubChem CID171732656
Molecular FormulaC47H35BN3Pt+
Molecular Weight847.71 g/mol
Exact Mass847.26
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2N2c3[c-]cccc3B(c3ccccc3)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4]
InChIInChI=1S/C27H20BN.C20H15N2.Pt/c1-27(2)20-13-6-8-17-24(20)29-25-18-9-7-15-22(25)28(19-11-4-3-5-12-19)23-16-10-14-21(27)26(23)29;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h3-16H,1-2H3;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeySKFHZWQCZGQJHS-UHFFFAOYSA-N
XLogP8.04
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.71
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171732656?
The IUPAC name of CID 171732656 (CID 171732656) is not available.
What is the SMILES notation for CID 171732656?
The canonical SMILES for CID 171732656 is CC1(C)c2ccc[c-]c2N2c3[c-]cccc3B(c3ccccc3)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].
What is the InChIKey of CID 171732656?
The InChIKey is SKFHZWQCZGQJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BN.C20H15N2.Pt/c1-27(2)20-13-6-8-17-24(20)29-25-18-9-7-15-22(25)28(19-11-4-3-5-12-19)23-16-10-14-21(27)26(23)29;1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)19-9-5-6-10-20(19)22;/h3-16H,1-2H3;2-7,9-14H,1H3;/q-2;-1;+4.
What are the key properties of CID 171732656?
CID 171732656 has a molecular weight of 847.71 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732656 is sourced from PubChem (CID 171732656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).