CID 159703635

C84H122B12N18Pt6Si6-6 — CID 159703635

IUPAC—
SMILESCB1C(C)[SiH]C(c2[n-]ncc2C)B(C)N1C.CB1C(C)[SiH]C(c2cc(C)n[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1c1ccccc1.CB1C(c2ccccc2)[SiH]C(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)C(c2ccccc2)[SiH]C(c2ccn[n-]2)B1c1ccccc1.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C24H23B2N3Si.C17H25B2N3Si.C14H19B2N3Si.2C10H19B2N3Si.C9H17B2N3Si.6Pt/c1-29-25(20-13-7-3-8-14-20)23(19-11-5-2-6-12-19)30-24(22-17-18-27-28-22)26(29)21-15-9-4-10-16-21;1-17(2,3)22-18(4)15(13-9-7-6-8-10-13)23-16(19(22)5)14-11-12-20-21-14;1-11-15(2)19(12-7-5-4-6-8-12)16(3)14(20-11)13-9-10-17-18-13;1-7-6-13-14-9(7)10-12(4)15(5)11(3)8(2)16-10;1-7-6-9(14-13-7)10-12(4)15(5)11(3)8(2)16-10;1-7-10(2)14(4)11(3)9(15-7)8-5-6-12-13-8;;;;;;/h2-18,23-24,30H,1H3;6-12,15-16,23H,1-5H3;4-11,14,20H,1-3H3;2*6,8,10,16H,1-5H3;5-7,9,15H,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyNAAOSYSRXBSCOE-UHFFFAOYSA-N
MW2852.75 g/mol
LogP9.31
Rot. Bonds11

About CID 159703635

CID 159703635 (PubChem CID 159703635) has the molecular formula C84H122B12N18Pt6Si6-6 and a molecular weight of 2852.75 g/mol.

Molecular Properties

Compound NameCID 159703635
PubChem CID159703635
Molecular FormulaC84H122B12N18Pt6Si6-6
Molecular Weight2852.75 g/mol
Exact Mass2852.78
IUPAC Name—
SMILESCB1C(C)[SiH]C(c2[n-]ncc2C)B(C)N1C.CB1C(C)[SiH]C(c2cc(C)n[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1c1ccccc1.CB1C(c2ccccc2)[SiH]C(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)C(c2ccccc2)[SiH]C(c2ccn[n-]2)B1c1ccccc1.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C24H23B2N3Si.C17H25B2N3Si.C14H19B2N3Si.2C10H19B2N3Si.C9H17B2N3Si.6Pt/c1-29-25(20-13-7-3-8-14-20)23(19-11-5-2-6-12-19)30-24(22-17-18-27-28-22)26(29)21-15-9-4-10-16-21;1-17(2,3)22-18(4)15(13-9-7-6-8-10-13)23-16(19(22)5)14-11-12-20-21-14;1-11-15(2)19(12-7-5-4-6-8-12)16(3)14(20-11)13-9-10-17-18-13;1-7-6-13-14-9(7)10-12(4)15(5)11(3)8(2)16-10;1-7-6-9(14-13-7)10-12(4)15(5)11(3)8(2)16-10;1-7-10(2)14(4)11(3)9(15-7)8-5-6-12-13-8;;;;;;/h2-18,23-24,30H,1H3;6-12,15-16,23H,1-5H3;4-11,14,20H,1-3H3;2*6,8,10,16H,1-5H3;5-7,9,15H,1-4H3;;;;;;/q6*-1;;;;;;
InChIKeyNAAOSYSRXBSCOE-UHFFFAOYSA-N
XLogP9.31
TPSA181.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002852.75
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159703635?
The IUPAC name of CID 159703635 (CID 159703635) is not available.
What is the SMILES notation for CID 159703635?
The canonical SMILES for CID 159703635 is CB1C(C)[SiH]C(c2[n-]ncc2C)B(C)N1C.CB1C(C)[SiH]C(c2cc(C)n[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1C.CB1C(C)[SiH]C(c2ccn[n-]2)B(C)N1c1ccccc1.CB1C(c2ccccc2)[SiH]C(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)C(c2ccccc2)[SiH]C(c2ccn[n-]2)B1c1ccccc1.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 159703635?
The InChIKey is NAAOSYSRXBSCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23B2N3Si.C17H25B2N3Si.C14H19B2N3Si.2C10H19B2N3Si.C9H17B2N3Si.6Pt/c1-29-25(20-13-7-3-8-14-20)23(19-11-5-2-6-12-19)30-24(22-17-18-27-28-22)26(29)21-15-9-4-10-16-21;1-17(2,3)22-18(4)15(13-9-7-6-8-10-13)23-16(19(22)5)14-11-12-20-21-14;1-11-15(2)19(12-7-5-4-6-8-12)16(3)14(20-11)13-9-10-17-18-13;1-7-6-13-14-9(7)10-12(4)15(5)11(3)8(2)16-10;1-7-6-9(14-13-7)10-12(4)15(5)11(3)8(2)16-10;1-7-10(2)14(4)11(3)9(15-7)8-5-6-12-13-8;;;;;;/h2-18,23-24,30H,1H3;6-12,15-16,23H,1-5H3;4-11,14,20H,1-3H3;2*6,8,10,16H,1-5H3;5-7,9,15H,1-4H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 159703635?
CID 159703635 has a molecular weight of 2852.75 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159703635 is sourced from PubChem (CID 159703635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).