CID 157431251

C215H167BBr3Cl6IK2N26O8Pt2 — CID 157431251

IUPAC—
SMILESBrc1ccc2c3ccccc3n3ccnc3c2c1.COc1ccc2c(c1)c1nccn1c1nc(-c3c(C)cc(C)cc3C)ccc21.COc1cccc(-c2ncc[nH]2)c1.Cc1cc(C)c(-c2ccc(Br)c(Cl)n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5ccnc65)[c-]c4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cl[Pt](Cl)(Cl)Cl.Clc1cc(I)ccc1Br.[K][K].[Pt+2]
InChIInChI=1S/2C38H27N5O.C38H25N5O.C24H21N3O.C23H19N3O.C15H9BrN2.C14H13BrClN.C10H10N2O.C9H13BO2.C6H3BrClI.4ClH.2K.2Pt/c3*1-22-18-23(2)35(24(3)19-22)33-13-12-30-28-11-9-26(21-32(28)37-40-15-17-43(37)38(30)41-33)44-25-8-10-27-29-6-4-5-7-34(29)42-16-14-39-36(42)31(27)20-25;1-14-11-15(2)22(16(3)12-14)21-8-7-19-18-6-5-17(28-4)13-20(18)23-25-9-10-27(23)24(19)26-21;1-13-10-14(2)21(15(3)11-13)20-7-6-18-17-5-4-16(27)12-19(17)22-24-8-9-26(22)23(18)25-20;16-10-5-6-11-12-3-1-2-4-14(12)18-8-7-17-15(18)13(11)9-10;1-8-6-9(2)13(10(3)7-8)12-5-4-11(15)14(16)17-12;1-13-9-4-2-3-8(7-9)10-11-5-6-12-10;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;;;;;;;;/h2*4-21H,1-3H3;4-19H,1-3H3;5-13H,1-4H3;4-12,27H,1-3H3;1-9H;4-7H,1-3H3;2-7H,1H3,(H,11,12);4-5,11-12H,1-3H3;1-3H;4*1H;;;;/q;;-2;;;;;;;;;;;;;;+2;+4/p-4
InChIKeyXRSSQFXHJMAAJL-UHFFFAOYSA-J
MW4301.37 g/mol
LogP56.26
Rot. Bonds16

About CID 157431251

CID 157431251 (PubChem CID 157431251) has the molecular formula C215H167BBr3Cl6IK2N26O8Pt2 and a molecular weight of 4301.37 g/mol.

Molecular Properties

Compound NameCID 157431251
PubChem CID157431251
Molecular FormulaC215H167BBr3Cl6IK2N26O8Pt2
Molecular Weight4301.37 g/mol
Exact Mass4292.68
IUPAC Name—
SMILESBrc1ccc2c3ccccc3n3ccnc3c2c1.COc1ccc2c(c1)c1nccn1c1nc(-c3c(C)cc(C)cc3C)ccc21.COc1cccc(-c2ncc[nH]2)c1.Cc1cc(C)c(-c2ccc(Br)c(Cl)n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5ccnc65)[c-]c4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cl[Pt](Cl)(Cl)Cl.Clc1cc(I)ccc1Br.[K][K].[Pt+2]
InChIInChI=1S/2C38H27N5O.C38H25N5O.C24H21N3O.C23H19N3O.C15H9BrN2.C14H13BrClN.C10H10N2O.C9H13BO2.C6H3BrClI.4ClH.2K.2Pt/c3*1-22-18-23(2)35(24(3)19-22)33-13-12-30-28-11-9-26(21-32(28)37-40-15-17-43(37)38(30)41-33)44-25-8-10-27-29-6-4-5-7-34(29)42-16-14-39-36(42)31(27)20-25;1-14-11-15(2)22(16(3)12-14)21-8-7-19-18-6-5-17(28-4)13-20(18)23-25-9-10-27(23)24(19)26-21;1-13-10-14(2)21(15(3)11-13)20-7-6-18-17-5-4-16(27)12-19(17)22-24-8-9-26(22)23(18)25-20;16-10-5-6-11-12-3-1-2-4-14(12)18-8-7-17-15(18)13(11)9-10;1-8-6-9(2)13(10(3)7-8)12-5-4-11(15)14(16)17-12;1-13-9-4-2-3-8(7-9)10-11-5-6-12-10;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;;;;;;;;/h2*4-21H,1-3H3;4-19H,1-3H3;5-13H,1-4H3;4-12,27H,1-3H3;1-9H;4-7H,1-3H3;2-7H,1H3,(H,11,12);4-5,11-12H,1-3H3;1-3H;4*1H;;;;/q;;-2;;;;;;;;;;;;;;+2;+4/p-4
InChIKeyXRSSQFXHJMAAJL-UHFFFAOYSA-J
XLogP56.26
TPSA368.56 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds16
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004301.37
LogP ≤ 556.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157431251?
The IUPAC name of CID 157431251 (CID 157431251) is not available.
What is the SMILES notation for CID 157431251?
The canonical SMILES for CID 157431251 is Brc1ccc2c3ccccc3n3ccnc3c2c1.COc1ccc2c(c1)c1nccn1c1nc(-c3c(C)cc(C)cc3C)ccc21.COc1cccc(-c2ncc[nH]2)c1.Cc1cc(C)c(-c2ccc(Br)c(Cl)n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5ccnc65)[c-]c4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7ccnc7c6c5)cc4c4nccn4c3n2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Cl[Pt](Cl)(Cl)Cl.Clc1cc(I)ccc1Br.[K][K].[Pt+2].
What is the InChIKey of CID 157431251?
The InChIKey is XRSSQFXHJMAAJL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C38H27N5O.C38H25N5O.C24H21N3O.C23H19N3O.C15H9BrN2.C14H13BrClN.C10H10N2O.C9H13BO2.C6H3BrClI.4ClH.2K.2Pt/c3*1-22-18-23(2)35(24(3)19-22)33-13-12-30-28-11-9-26(21-32(28)37-40-15-17-43(37)38(30)41-33)44-25-8-10-27-29-6-4-5-7-34(29)42-16-14-39-36(42)31(27)20-25;1-14-11-15(2)22(16(3)12-14)21-8-7-19-18-6-5-17(28-4)13-20(18)23-25-9-10-27(23)24(19)26-21;1-13-10-14(2)21(15(3)11-13)20-7-6-18-17-5-4-16(27)12-19(17)22-24-8-9-26(22)23(18)25-20;16-10-5-6-11-12-3-1-2-4-14(12)18-8-7-17-15(18)13(11)9-10;1-8-6-9(2)13(10(3)7-8)12-5-4-11(15)14(16)17-12;1-13-9-4-2-3-8(7-9)10-11-5-6-12-10;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;;;;;;;;/h2*4-21H,1-3H3;4-19H,1-3H3;5-13H,1-4H3;4-12,27H,1-3H3;1-9H;4-7H,1-3H3;2-7H,1H3,(H,11,12);4-5,11-12H,1-3H3;1-3H;4*1H;;;;/q;;-2;;;;;;;;;;;;;;+2;+4/p-4.
What are the key properties of CID 157431251?
CID 157431251 has a molecular weight of 4301.37 g/mol, XLogP of 56.26, 16 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157431251 is sourced from PubChem (CID 157431251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).