CID 157437056

C196H191B4Br4N11O4Pt — CID 157437056

IUPAC—
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)n1.Brc1cc(-c2ccccc2)ccn1.C.C#C.CC(C)(C)c1ccc(Br)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(Br)c(B(O)O)c1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1ccc(N)c(B(O)O)c1.CC(C)(C)c1ccc([N-]c2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3[c-]cccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.[B][B].[Pt+2]
InChIInChI=1S/C49H46N2.C48H43N3.C27H26N2.C21H20BrN.C17H12BrN.C11H8BrN.C10H14BBrO2.C10H16BNO2.C2H2.CH4.B2.Pt/c1-48(2,3)41-24-22-38(43(32-41)46-29-37(26-27-50-46)34-16-10-7-11-17-34)28-39-23-25-42(49(4,5)6)33-44(39)47-31-40(35-18-12-8-13-19-35)30-45(51-47)36-20-14-9-15-21-36;1-47(2,3)38-22-24-42(40(31-38)45-28-36(26-27-49-45)33-16-10-7-11-17-33)50-43-25-23-39(48(4,5)6)32-41(43)46-30-37(34-18-12-8-13-19-34)29-44(51-46)35-20-14-9-15-21-35;1-27(2,3)22-14-15-24(28)23(18-22)26-17-21(19-10-6-4-7-11-19)16-25(29-26)20-12-8-5-9-13-20;1-21(2,3)17-9-10-19(22)18(14-17)20-13-16(11-12-23-20)15-7-5-4-6-8-15;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;2*1-10(2,3)7-4-5-9(12)8(6-7)11(13)14;1-2;;1-2;/h7-27,29-33H,28H2,1-6H3;7-20,22-32H,1-6H3;4-18H,28H2,1-3H3;4-14H,1-3H3;1-12H;1-8H;4-6,13-14H,1-3H3;4-6,13-14H,12H2,1-3H3;1-2H;1H4;;/q;-2;;;;;;;;;;+2
InChIKeyYXGANOTYPLGBFB-UHFFFAOYSA-N
MW3322.70 g/mol
LogP50.46
Rot. Bonds24

About CID 157437056

CID 157437056 (PubChem CID 157437056) has the molecular formula C196H191B4Br4N11O4Pt and a molecular weight of 3322.70 g/mol.

Molecular Properties

Compound NameCID 157437056
PubChem CID157437056
Molecular FormulaC196H191B4Br4N11O4Pt
Molecular Weight3322.70 g/mol
Exact Mass3317.18
IUPAC Name—
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)n1.Brc1cc(-c2ccccc2)ccn1.C.C#C.CC(C)(C)c1ccc(Br)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(Br)c(B(O)O)c1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1ccc(N)c(B(O)O)c1.CC(C)(C)c1ccc([N-]c2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3[c-]cccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.[B][B].[Pt+2]
InChIInChI=1S/C49H46N2.C48H43N3.C27H26N2.C21H20BrN.C17H12BrN.C11H8BrN.C10H14BBrO2.C10H16BNO2.C2H2.CH4.B2.Pt/c1-48(2,3)41-24-22-38(43(32-41)46-29-37(26-27-50-46)34-16-10-7-11-17-34)28-39-23-25-42(49(4,5)6)33-44(39)47-31-40(35-18-12-8-13-19-35)30-45(51-47)36-20-14-9-15-21-36;1-47(2,3)38-22-24-42(40(31-38)45-28-36(26-27-49-45)33-16-10-7-11-17-33)50-43-25-23-39(48(4,5)6)32-41(43)46-30-37(34-18-12-8-13-19-34)29-44(51-46)35-20-14-9-15-21-35;1-27(2,3)22-14-15-24(28)23(18-22)26-17-21(19-10-6-4-7-11-19)16-25(29-26)20-12-8-5-9-13-20;1-21(2,3)17-9-10-19(22)18(14-17)20-13-16(11-12-23-20)15-7-5-4-6-8-15;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;2*1-10(2,3)7-4-5-9(12)8(6-7)11(13)14;1-2;;1-2;/h7-27,29-33H,28H2,1-6H3;7-20,22-32H,1-6H3;4-18H,28H2,1-3H3;4-14H,1-3H3;1-12H;1-8H;4-6,13-14H,1-3H3;4-6,13-14H,12H2,1-3H3;1-2H;1H4;;/q;-2;;;;;;;;;;+2
InChIKeyYXGANOTYPLGBFB-UHFFFAOYSA-N
XLogP50.46
TPSA250.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003322.70
LogP ≤ 550.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157437056?
The IUPAC name of CID 157437056 (CID 157437056) is not available.
What is the SMILES notation for CID 157437056?
The canonical SMILES for CID 157437056 is Brc1cc(-c2ccccc2)cc(-c2ccccc2)n1.Brc1cc(-c2ccccc2)ccn1.C.C#C.CC(C)(C)c1ccc(Br)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(Br)c(B(O)O)c1.CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.CC(C)(C)c1ccc(N)c(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1ccc(N)c(B(O)O)c1.CC(C)(C)c1ccc([N-]c2ccc(C(C)(C)C)cc2-c2cc(-c3ccccc3)cc(-c3[c-]cccc3)n2)c(-c2cc(-c3ccccc3)ccn2)c1.[B][B].[Pt+2].
What is the InChIKey of CID 157437056?
The InChIKey is YXGANOTYPLGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2.C48H43N3.C27H26N2.C21H20BrN.C17H12BrN.C11H8BrN.C10H14BBrO2.C10H16BNO2.C2H2.CH4.B2.Pt/c1-48(2,3)41-24-22-38(43(32-41)46-29-37(26-27-50-46)34-16-10-7-11-17-34)28-39-23-25-42(49(4,5)6)33-44(39)47-31-40(35-18-12-8-13-19-35)30-45(51-47)36-20-14-9-15-21-36;1-47(2,3)38-22-24-42(40(31-38)45-28-36(26-27-49-45)33-16-10-7-11-17-33)50-43-25-23-39(48(4,5)6)32-41(43)46-30-37(34-18-12-8-13-19-34)29-44(51-46)35-20-14-9-15-21-35;1-27(2,3)22-14-15-24(28)23(18-22)26-17-21(19-10-6-4-7-11-19)16-25(29-26)20-12-8-5-9-13-20;1-21(2,3)17-9-10-19(22)18(14-17)20-13-16(11-12-23-20)15-7-5-4-6-8-15;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14;12-11-8-10(6-7-13-11)9-4-2-1-3-5-9;2*1-10(2,3)7-4-5-9(12)8(6-7)11(13)14;1-2;;1-2;/h7-27,29-33H,28H2,1-6H3;7-20,22-32H,1-6H3;4-18H,28H2,1-3H3;4-14H,1-3H3;1-12H;1-8H;4-6,13-14H,1-3H3;4-6,13-14H,12H2,1-3H3;1-2H;1H4;;/q;-2;;;;;;;;;;+2.
What are the key properties of CID 157437056?
CID 157437056 has a molecular weight of 3322.70 g/mol, XLogP of 50.46, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157437056 is sourced from PubChem (CID 157437056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).