CID 161016113

C128H136B2BrN9O5Pt- — CID 161016113

IUPAC—
SMILESC.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.Cc1cc(-c2nccc3ccccc23)cc(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.[B].[Pt]
InChIInChI=1S/C38H39N3O.C38H38N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-23-18-26(20-27(19-23)34-29-13-10-9-12-25(29)15-16-39-34)30-14-11-17-41-24(2)33(40-36(30)41)31-21-28(37(3,4)5)22-32(35(31)42)38(6,7)8;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h9-22,42H,1-8H3;9-19,21-22,42H,1-8H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;
InChIKeyHVSYCALVGHWTSV-UHFFFAOYSA-N
MW2177.16 g/mol
LogP32.41
Rot. Bonds11

About CID 161016113

CID 161016113 (PubChem CID 161016113) has the molecular formula C128H136B2BrN9O5Pt- and a molecular weight of 2177.16 g/mol.

Molecular Properties

Compound NameCID 161016113
PubChem CID161016113
Molecular FormulaC128H136B2BrN9O5Pt-
Molecular Weight2177.16 g/mol
Exact Mass2174.97
IUPAC Name—
SMILESC.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.Cc1cc(-c2nccc3ccccc23)cc(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.[B].[Pt]
InChIInChI=1S/C38H39N3O.C38H38N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-23-18-26(20-27(19-23)34-29-13-10-9-12-25(29)15-16-39-34)30-14-11-17-41-24(2)33(40-36(30)41)31-21-28(37(3,4)5)22-32(35(31)42)38(6,7)8;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h9-22,42H,1-8H3;9-19,21-22,42H,1-8H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;
InChIKeyHVSYCALVGHWTSV-UHFFFAOYSA-N
XLogP32.41
TPSA169.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.16
LogP ≤ 532.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 161016113?
The IUPAC name of CID 161016113 (CID 161016113) is not available.
What is the SMILES notation for CID 161016113?
The canonical SMILES for CID 161016113 is C.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.Cc1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(Br)cccn12.Cc1cc(-c2nccc3ccccc23)[c-]c(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.Cc1cc(-c2nccc3ccccc23)cc(-c2cccn3c(C)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4O)nc23)c1.[B].[Pt].
What is the InChIKey of CID 161016113?
The InChIKey is HVSYCALVGHWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O.C38H38N3O.C29H28BNO2.C22H27BrN2O.CH4.B.Pt/c2*1-23-18-26(20-27(19-23)34-29-13-10-9-12-25(29)15-16-39-34)30-14-11-17-41-24(2)33(40-36(30)41)31-21-28(37(3,4)5)22-32(35(31)42)38(6,7)8;1-28(2)29(3,4)33-30(32-28)26-18-24(22-13-9-6-10-14-22)17-25(19-26)27-20-23(15-16-31-27)21-11-7-5-8-12-21;1-13-18(24-20-17(23)9-8-10-25(13)20)15-11-14(21(2,3)4)12-16(19(15)26)22(5,6)7;;;/h9-22,42H,1-8H3;9-19,21-22,42H,1-8H3;5-20H,1-4H3;8-12,26H,1-7H3;1H4;;/q;-1;;;;;.
What are the key properties of CID 161016113?
CID 161016113 has a molecular weight of 2177.16 g/mol, XLogP of 32.41, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161016113 is sourced from PubChem (CID 161016113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).