CID 157096450

C150H134B4Br2N21O16 — CID 157096450

IUPAC—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([N+](=O)[O-])ccn3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2cccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.O=[N+]([O-])c1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.O=[N+]([O-])c1ccnc(Br)c1.[B]
InChIInChI=1S/C35H32BN3O2.C34H23N5O2.C29H20BrN3.C20H17N5O4.C15H15N3O2.C12H24B2O4.C5H3BrN2O2.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;40-39(41)27-18-21-36-31(22-27)30-17-16-28-29-23-35-20-19-32(29)38(33(28)37-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)29-19(26)24-17-7-8-21-11-14(17)13-4-5-15(23-18(13)24)16-10-12(25(27)28)6-9-22-16;1-15(2,3)20-14(19)18-12-6-8-16-9-11(12)10-5-4-7-17-13(10)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-3-4(8(9)10)1-2-7-5;/h5-24H,1-4H3;1-23H;1-20H;4-11H,1-3H3;4-9H,1-3H3;1-8H3;1-3H;
InChIKeyKDHUBDIQCRVVJO-UHFFFAOYSA-N
MW2689.91 g/mol
LogP32.63
Rot. Bonds19

About CID 157096450

CID 157096450 (PubChem CID 157096450) has the molecular formula C150H134B4Br2N21O16 and a molecular weight of 2689.91 g/mol.

Molecular Properties

Compound NameCID 157096450
PubChem CID157096450
Molecular FormulaC150H134B4Br2N21O16
Molecular Weight2689.91 g/mol
Exact Mass2686.91
IUPAC Name—
SMILESBrc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([N+](=O)[O-])ccn3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2cccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.O=[N+]([O-])c1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.O=[N+]([O-])c1ccnc(Br)c1.[B]
InChIInChI=1S/C35H32BN3O2.C34H23N5O2.C29H20BrN3.C20H17N5O4.C15H15N3O2.C12H24B2O4.C5H3BrN2O2.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;40-39(41)27-18-21-36-31(22-27)30-17-16-28-29-23-35-20-19-32(29)38(33(28)37-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)29-19(26)24-17-7-8-21-11-14(17)13-4-5-15(23-18(13)24)16-10-12(25(27)28)6-9-22-16;1-15(2,3)20-14(19)18-12-6-8-16-9-11(12)10-5-4-7-17-13(10)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-3-4(8(9)10)1-2-7-5;/h5-24H,1-4H3;1-23H;1-20H;4-11H,1-3H3;4-9H,1-3H3;1-8H3;1-3H;
InChIKeyKDHUBDIQCRVVJO-UHFFFAOYSA-N
XLogP32.63
TPSA429.62 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002689.91
LogP ≤ 532.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157096450?
The IUPAC name of CID 157096450 (CID 157096450) is not available.
What is the SMILES notation for CID 157096450?
The canonical SMILES for CID 157096450 is Brc1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([N+](=O)[O-])ccn3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2cccnc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)OC1(C)C.O=[N+]([O-])c1ccnc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1.O=[N+]([O-])c1ccnc(Br)c1.[B].
What is the InChIKey of CID 157096450?
The InChIKey is KDHUBDIQCRVVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2.C34H23N5O2.C29H20BrN3.C20H17N5O4.C15H15N3O2.C12H24B2O4.C5H3BrN2O2.B/c1-33(2)34(3,4)41-36(40-33)31-21-20-28-29-24-37-23-22-30(29)39(32(28)38-31)35(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;40-39(41)27-18-21-36-31(22-27)30-17-16-28-29-23-35-20-19-32(29)38(33(28)37-30)34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;30-27-17-16-24-25-20-31-19-18-26(25)33(28(24)32-27)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-20(2,3)29-19(26)24-17-7-8-21-11-14(17)13-4-5-15(23-18(13)24)16-10-12(25(27)28)6-9-22-16;1-15(2,3)20-14(19)18-12-6-8-16-9-11(12)10-5-4-7-17-13(10)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;6-5-3-4(8(9)10)1-2-7-5;/h5-24H,1-4H3;1-23H;1-20H;4-11H,1-3H3;4-9H,1-3H3;1-8H3;1-3H;.
What are the key properties of CID 157096450?
CID 157096450 has a molecular weight of 2689.91 g/mol, XLogP of 32.63, 19 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157096450 is sourced from PubChem (CID 157096450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).