CID 171732590

C44H36BN2Pt+ — CID 171732590

IUPAC—
SMILESCC1(C)c2ccc[c-]c2B2c3[c-]cccc3C(C)(C)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4]
InChIInChI=1S/C24H21B.C20H15N2.Pt/c1-23(2)16-10-5-7-14-20(16)25-21-15-8-6-11-17(21)24(3,4)19-13-9-12-18(23)22(19)25;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;/h5-13H,1-4H3;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyRKHBSLVWOKHNBF-UHFFFAOYSA-N
MW798.68 g/mol
LogP6.90
Rot. Bonds2

About CID 171732590

CID 171732590 (PubChem CID 171732590) has the molecular formula C44H36BN2Pt+ and a molecular weight of 798.68 g/mol.

Molecular Properties

Compound NameCID 171732590
PubChem CID171732590
Molecular FormulaC44H36BN2Pt+
Molecular Weight798.68 g/mol
Exact Mass798.26
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2B2c3[c-]cccc3C(C)(C)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4]
InChIInChI=1S/C24H21B.C20H15N2.Pt/c1-23(2)16-10-5-7-14-20(16)25-21-15-8-6-11-17(21)24(3,4)19-13-9-12-18(23)22(19)25;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;/h5-13H,1-4H3;2-7,9-14H,1H3;/q-2;-1;+4
InChIKeyRKHBSLVWOKHNBF-UHFFFAOYSA-N
XLogP6.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.68
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

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1-(3-tert-butylphenyl)-3-phenyl-2H-benzimidazol-1-ium-2-ide;9-phenyl-1H-carbazol-1-ide;platinum(4+)
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10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
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13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;8,14-diphenyl-8,11,14-triaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;gold(1+)
CID 176643673
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CID 164734072

Frequently Asked Questions

What is the IUPAC name of CID 171732590?
The IUPAC name of CID 171732590 (CID 171732590) is not available.
What is the SMILES notation for CID 171732590?
The canonical SMILES for CID 171732590 is CC1(C)c2ccc[c-]c2B2c3[c-]cccc3C(C)(C)c3cccc1c32.Cc1ccc(-[n+]2[c-]n(-c3[c-]cccc3)c3ccccc32)cc1.[Pt+4].
What is the InChIKey of CID 171732590?
The InChIKey is RKHBSLVWOKHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21B.C20H15N2.Pt/c1-23(2)16-10-5-7-14-20(16)25-21-15-8-6-11-17(21)24(3,4)19-13-9-12-18(23)22(19)25;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;/h5-13H,1-4H3;2-7,9-14H,1H3;/q-2;-1;+4.
What are the key properties of CID 171732590?
CID 171732590 has a molecular weight of 798.68 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171732590 is sourced from PubChem (CID 171732590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).