CID 158458671

C104H79B2Br4N14O4 — CID 158458671

IUPAC—
SMILESBrBr.Brc1c(-c2ccccc2)nn2c1ccc1ccccc12.Brc1cc2ccc3ccccc3n2n1.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.O[B]Oc1ccccc1.c1ccc(-c2cc3ccc4ccccc4n3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)nn4c3ccc3ccccc34)n2)cc1
InChIInChI=1S/C32H21N5.C21H22BN3O2.C17H11BrN2.C17H12N2.C11H7BrN2.C6H6BO2.Br2/c1-4-13-23(14-5-1)29-28(27-21-20-22-12-10-11-19-26(22)37(27)36-29)32-34-30(24-15-6-2-7-16-24)33-31(35-32)25-17-8-3-9-18-25;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;18-16-15-11-10-12-6-4-5-9-14(12)20(15)19-17(16)13-7-2-1-3-8-13;1-2-6-13(7-3-1)16-12-15-11-10-14-8-4-5-9-17(14)19(15)18-16;12-11-7-9-6-5-8-3-1-2-4-10(8)14(9)13-11;8-7-9-6-4-2-1-3-5-6;1-2/h1-21H;5-14H,1-4H3;1-11H;1-12H;1-7H;1-5,8H;
InChIKeyATEYCEGPPXRIGT-UHFFFAOYSA-N
MW1930.11 g/mol
LogP25.45
Rot. Bonds11

About CID 158458671

CID 158458671 (PubChem CID 158458671) has the molecular formula C104H79B2Br4N14O4 and a molecular weight of 1930.11 g/mol.

Molecular Properties

Compound NameCID 158458671
PubChem CID158458671
Molecular FormulaC104H79B2Br4N14O4
Molecular Weight1930.11 g/mol
Exact Mass1925.33
IUPAC Name—
SMILESBrBr.Brc1c(-c2ccccc2)nn2c1ccc1ccccc12.Brc1cc2ccc3ccccc3n2n1.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.O[B]Oc1ccccc1.c1ccc(-c2cc3ccc4ccccc4n3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)nn4c3ccc3ccccc34)n2)cc1
InChIInChI=1S/C32H21N5.C21H22BN3O2.C17H11BrN2.C17H12N2.C11H7BrN2.C6H6BO2.Br2/c1-4-13-23(14-5-1)29-28(27-21-20-22-12-10-11-19-26(22)37(27)36-29)32-34-30(24-15-6-2-7-16-24)33-31(35-32)25-17-8-3-9-18-25;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;18-16-15-11-10-12-6-4-5-9-14(12)20(15)19-17(16)13-7-2-1-3-8-13;1-2-6-13(7-3-1)16-12-15-11-10-14-8-4-5-9-17(14)19(15)18-16;12-11-7-9-6-5-8-3-1-2-4-10(8)14(9)13-11;8-7-9-6-4-2-1-3-5-6;1-2/h1-21H;5-14H,1-4H3;1-11H;1-12H;1-7H;1-5,8H;
InChIKeyATEYCEGPPXRIGT-UHFFFAOYSA-N
XLogP25.45
TPSA194.46 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.11
LogP ≤ 525.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158458671?
The IUPAC name of CID 158458671 (CID 158458671) is not available.
What is the SMILES notation for CID 158458671?
The canonical SMILES for CID 158458671 is BrBr.Brc1c(-c2ccccc2)nn2c1ccc1ccccc12.Brc1cc2ccc3ccccc3n2n1.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.O[B]Oc1ccccc1.c1ccc(-c2cc3ccc4ccccc4n3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)nn4c3ccc3ccccc34)n2)cc1.
What is the InChIKey of CID 158458671?
The InChIKey is ATEYCEGPPXRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N5.C21H22BN3O2.C17H11BrN2.C17H12N2.C11H7BrN2.C6H6BO2.Br2/c1-4-13-23(14-5-1)29-28(27-21-20-22-12-10-11-19-26(22)37(27)36-29)32-34-30(24-15-6-2-7-16-24)33-31(35-32)25-17-8-3-9-18-25;1-20(2)21(3,4)27-22(26-20)19-24-17(15-11-7-5-8-12-15)23-18(25-19)16-13-9-6-10-14-16;18-16-15-11-10-12-6-4-5-9-14(12)20(15)19-17(16)13-7-2-1-3-8-13;1-2-6-13(7-3-1)16-12-15-11-10-14-8-4-5-9-17(14)19(15)18-16;12-11-7-9-6-5-8-3-1-2-4-10(8)14(9)13-11;8-7-9-6-4-2-1-3-5-6;1-2/h1-21H;5-14H,1-4H3;1-11H;1-12H;1-7H;1-5,8H;.
What are the key properties of CID 158458671?
CID 158458671 has a molecular weight of 1930.11 g/mol, XLogP of 25.45, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158458671 is sourced from PubChem (CID 158458671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).