CID 157422705

C197H171B3Br6Cl4N13O9P — CID 157422705

IUPAC—
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.Brc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.[B]B1OC(C)(C)C(C)(C)O1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/C47H33N3.C28H20BrN.C19H13BN2.C19H15BrN2O.C19H13BrN2.C16H13N.C12H8Br2.C12H12N2.C7H4BrClO.C6H12B2O2.2C6H14O2.Cl3OP/c1-3-14-40(15-4-1)49(45-21-11-13-38-12-7-8-18-43(38)45)42-32-30-37(31-33-42)35-24-22-34(23-25-35)36-26-28-39(29-27-36)47-48-44-19-9-10-20-46(44)50(47)41-16-5-2-6-17-41;29-24-17-13-21(14-18-24)22-15-19-26(20-16-22)30(25-9-2-1-3-10-25)28-12-6-8-23-7-4-5-11-27(23)28;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2)6(3,4)10-8(7)9-5;2*1-5(2,7)6(3,4)8;1-5(2,3)4/h1-33H;1-20H;1-13H;1-13H,21H2;1-13H;1-12,17H;1-8H;1-9,14H,13H2;1-4H;1-4H3;2*7-8H,1-4H3;
InChIKeyHLQRWFOJPSJWHU-UHFFFAOYSA-N
MW3549.26 g/mol
LogP55.25
Rot. Bonds26

About CID 157422705

CID 157422705 (PubChem CID 157422705) has the molecular formula C197H171B3Br6Cl4N13O9P and a molecular weight of 3549.26 g/mol.

Molecular Properties

Compound NameCID 157422705
PubChem CID157422705
Molecular FormulaC197H171B3Br6Cl4N13O9P
Molecular Weight3549.26 g/mol
Exact Mass3539.72
IUPAC Name—
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.Brc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.[B]B1OC(C)(C)C(C)(C)O1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/C47H33N3.C28H20BrN.C19H13BN2.C19H15BrN2O.C19H13BrN2.C16H13N.C12H8Br2.C12H12N2.C7H4BrClO.C6H12B2O2.2C6H14O2.Cl3OP/c1-3-14-40(15-4-1)49(45-21-11-13-38-12-7-8-18-43(38)45)42-32-30-37(31-33-42)35-24-22-34(23-25-35)36-26-28-39(29-27-36)47-48-44-19-9-10-20-46(44)50(47)41-16-5-2-6-17-41;29-24-17-13-21(14-18-24)22-15-19-26(20-16-22)30(25-9-2-1-3-10-25)28-12-6-8-23-7-4-5-11-27(23)28;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2)6(3,4)10-8(7)9-5;2*1-5(2,7)6(3,4)8;1-5(2,3)4/h1-33H;1-20H;1-13H;1-13H,21H2;1-13H;1-12,17H;1-8H;1-9,14H,13H2;1-4H;1-4H3;2*7-8H,1-4H3;
InChIKeyHLQRWFOJPSJWHU-UHFFFAOYSA-N
XLogP55.25
TPSA289.87 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003549.26
LogP ≤ 555.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157422705?
The IUPAC name of CID 157422705 (CID 157422705) is not available.
What is the SMILES notation for CID 157422705?
The canonical SMILES for CID 157422705 is Brc1ccc(-c2ccc(Br)cc2)cc1.Brc1ccc(-c2ccc(N(c3ccccc3)c3cccc4ccccc34)cc2)cc1.Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.Nc1ccccc1N(C(=O)c1ccc(Br)cc1)c1ccccc1.Nc1ccccc1Nc1ccccc1.O=C(Cl)c1ccc(Br)cc1.O=P(Cl)(Cl)Cl.[B]B1OC(C)(C)C(C)(C)O1.[B]c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1.
What is the InChIKey of CID 157422705?
The InChIKey is HLQRWFOJPSJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3.C28H20BrN.C19H13BN2.C19H15BrN2O.C19H13BrN2.C16H13N.C12H8Br2.C12H12N2.C7H4BrClO.C6H12B2O2.2C6H14O2.Cl3OP/c1-3-14-40(15-4-1)49(45-21-11-13-38-12-7-8-18-43(38)45)42-32-30-37(31-33-42)35-24-22-34(23-25-35)36-26-28-39(29-27-36)47-48-44-19-9-10-20-46(44)50(47)41-16-5-2-6-17-41;29-24-17-13-21(14-18-24)22-15-19-26(20-16-22)30(25-9-2-1-3-10-25)28-12-6-8-23-7-4-5-11-27(23)28;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;20-15-12-10-14(11-13-15)19(23)22(16-6-2-1-3-7-16)18-9-5-4-8-17(18)21;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-3-1-5(2-4-6)7(9)10;1-5(2)6(3,4)10-8(7)9-5;2*1-5(2,7)6(3,4)8;1-5(2,3)4/h1-33H;1-20H;1-13H;1-13H,21H2;1-13H;1-12,17H;1-8H;1-9,14H,13H2;1-4H;1-4H3;2*7-8H,1-4H3;.
What are the key properties of CID 157422705?
CID 157422705 has a molecular weight of 3549.26 g/mol, XLogP of 55.25, 26 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157422705 is sourced from PubChem (CID 157422705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).