CID 158742672

C115H171B18N41Pt9Si5-5 — CID 158742672

IUPAC—
SMILESCB1C(C(C)(C)C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1C(C)B(C)N(c2[n-]ncc2C)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2ccn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C22H21B2N5Si.C17H24B2N4.C15H23B2N5Si.C14H18B2N4.C12H17B2N5Si.C10H18B2N4.C9H16B2N4.2C8H17B2N5Si.9Pt/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-17(2,3)16-18(4)22(14-9-7-6-8-10-14)13-23(19(16)5)15-11-12-20-21-15;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-12-15(2)19(13-7-5-4-6-8-13)11-20(16(12)3)14-9-10-17-18-14;1-13-17(3)14(2)19(12-9-10-15-16-12)20-18(13)11-7-5-4-6-8-11;1-8-6-13-14-10(8)16-7-15(5)11(3)9(2)12(16)4;1-8-10(2)14(4)7-15(11(8)3)9-5-6-12-13-9;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;;;;;;;;;/h2-18,30H,1H3;6-13,16H,1-5H3;6-12,23H,1-5H3;4-12H,1-3H3;4-10,20H,1-3H3;6-7,9H,1-5H3;5-8H,1-4H3;2*6,16H,1-5H3;;;;;;;;;/q-1;-2;-1;-2;-1;2*-2;2*-1;;;;;;4*+2
InChIKeyPBDHKMJSRFEQBS-UHFFFAOYSA-N
MW4218.67 g/mol
LogP11.98
Rot. Bonds16

About CID 158742672

CID 158742672 (PubChem CID 158742672) has the molecular formula C115H171B18N41Pt9Si5-5 and a molecular weight of 4218.67 g/mol.

Molecular Properties

Compound NameCID 158742672
PubChem CID158742672
Molecular FormulaC115H171B18N41Pt9Si5-5
Molecular Weight4218.67 g/mol
Exact Mass4219.20
IUPAC Name—
SMILESCB1C(C(C)(C)C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1C(C)B(C)N(c2[n-]ncc2C)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2ccn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C22H21B2N5Si.C17H24B2N4.C15H23B2N5Si.C14H18B2N4.C12H17B2N5Si.C10H18B2N4.C9H16B2N4.2C8H17B2N5Si.9Pt/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-17(2,3)16-18(4)22(14-9-7-6-8-10-14)13-23(19(16)5)15-11-12-20-21-15;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-12-15(2)19(13-7-5-4-6-8-13)11-20(16(12)3)14-9-10-17-18-14;1-13-17(3)14(2)19(12-9-10-15-16-12)20-18(13)11-7-5-4-6-8-11;1-8-6-13-14-10(8)16-7-15(5)11(3)9(2)12(16)4;1-8-10(2)14(4)7-15(11(8)3)9-5-6-12-13-9;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;;;;;;;;;/h2-18,30H,1H3;6-13,16H,1-5H3;6-12,23H,1-5H3;4-12H,1-3H3;4-10,20H,1-3H3;6-7,9H,1-5H3;5-8H,1-4H3;2*6,16H,1-5H3;;;;;;;;;/q-1;-2;-1;-2;-1;2*-2;2*-1;;;;;;4*+2
InChIKeyPBDHKMJSRFEQBS-UHFFFAOYSA-N
XLogP11.98
TPSA317.43 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004218.67
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158742672?
The IUPAC name of CID 158742672 (CID 158742672) is not available.
What is the SMILES notation for CID 158742672?
The canonical SMILES for CID 158742672 is CB1C(C(C)(C)C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1C(C)B(C)N(c2[n-]ncc2C)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1C.CB1C(C)B(C)N(c2ccn[n-]2)[CH-]N1c1ccccc1.CB1N(C)B(C)N(c2ccn[n-]2)[SiH]N1c1ccccc1.CB1N(C)[SiH]N(c2[n-]ncc2C)B(C)N1C.CB1N(C)[SiH]N(c2cc(C)n[n-]2)B(C)N1C.CB1N(c2ccccc2)[SiH]N(c2ccn[n-]2)B(C)N1C(C)(C)C.CN1B(c2ccccc2)N(c2ccccc2)[SiH]N(c2ccn[n-]2)B1c1ccccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 158742672?
The InChIKey is PBDHKMJSRFEQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21B2N5Si.C17H24B2N4.C15H23B2N5Si.C14H18B2N4.C12H17B2N5Si.C10H18B2N4.C9H16B2N4.2C8H17B2N5Si.9Pt/c1-27-23(19-11-5-2-6-12-19)28(21-15-9-4-10-16-21)30-29(22-17-18-25-26-22)24(27)20-13-7-3-8-14-20;1-17(2,3)16-18(4)22(14-9-7-6-8-10-14)13-23(19(16)5)15-11-12-20-21-15;1-15(2,3)22-16(4)20(13-9-7-6-8-10-13)23-21(17(22)5)14-11-12-18-19-14;1-12-15(2)19(13-7-5-4-6-8-13)11-20(16(12)3)14-9-10-17-18-14;1-13-17(3)14(2)19(12-9-10-15-16-12)20-18(13)11-7-5-4-6-8-11;1-8-6-13-14-10(8)16-7-15(5)11(3)9(2)12(16)4;1-8-10(2)14(4)7-15(11(8)3)9-5-6-12-13-9;1-7-6-11-12-8(7)15-10(3)13(4)9(2)14(5)16-15;1-7-6-8(12-11-7)15-10(3)13(4)9(2)14(5)16-15;;;;;;;;;/h2-18,30H,1H3;6-13,16H,1-5H3;6-12,23H,1-5H3;4-12H,1-3H3;4-10,20H,1-3H3;6-7,9H,1-5H3;5-8H,1-4H3;2*6,16H,1-5H3;;;;;;;;;/q-1;-2;-1;-2;-1;2*-2;2*-1;;;;;;4*+2.
What are the key properties of CID 158742672?
CID 158742672 has a molecular weight of 4218.67 g/mol, XLogP of 11.98, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158742672 is sourced from PubChem (CID 158742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).