CID 157263300

C151H192BBr7ClN34O18 — CID 157263300

IUPAC—
SMILESCC#N.CC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CCN.CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c(N)nc3cc(C4=CC=NC4)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl.[2H]CC
InChIInChI=1S/C24H30N6O2.C21H28BrN3O3.C20H26BrN5O2.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H16BN2O2.C9H4BrClN2O2.C2H7N.C2H3N.C2H6/c1-6-29(23(31)32-24(3,4)5)14-19-28-20-21(30(19)7-2)17-9-8-15(16-10-11-26-13-16)12-18(17)27-22(20)25;1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-25(19(27)28-20(3,4)5)11-15-24-16-17(26(15)7-2)13-9-8-12(21)10-14(13)23-18(16)22;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3;1-2/h8-12H,6-7,13-14H2,1-5H3,(H2,25,27);8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-10H,6-7,11H2,1-5H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);5-6,13H,1-4H3,(H,11,12);1-4H;2-3H2,1H3;1H3;1-2H3/i;;;;;;;;;;;1D
InChIKeyRAEOAAOVIJEBQF-VGWWXRIYSA-N
MW3378.02 g/mol
LogP35.05
Rot. Bonds34

About CID 157263300

CID 157263300 (PubChem CID 157263300) has the molecular formula C151H192BBr7ClN34O18 and a molecular weight of 3378.02 g/mol.

Molecular Properties

Compound NameCID 157263300
PubChem CID157263300
Molecular FormulaC151H192BBr7ClN34O18
Molecular Weight3378.02 g/mol
Exact Mass3368.93
IUPAC Name—
SMILESCC#N.CC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CCN.CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c(N)nc3cc(C4=CC=NC4)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl.[2H]CC
InChIInChI=1S/C24H30N6O2.C21H28BrN3O3.C20H26BrN5O2.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H16BN2O2.C9H4BrClN2O2.C2H7N.C2H3N.C2H6/c1-6-29(23(31)32-24(3,4)5)14-19-28-20-21(30(19)7-2)17-9-8-15(16-10-11-26-13-16)12-18(17)27-22(20)25;1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-25(19(27)28-20(3,4)5)11-15-24-16-17(26(15)7-2)13-9-8-12(21)10-14(13)23-18(16)22;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3;1-2/h8-12H,6-7,13-14H2,1-5H3,(H2,25,27);8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-10H,6-7,11H2,1-5H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);5-6,13H,1-4H3,(H,11,12);1-4H;2-3H2,1H3;1H3;1-2H3/i;;;;;;;;;;;1D
InChIKeyRAEOAAOVIJEBQF-VGWWXRIYSA-N
XLogP35.05
TPSA673.96 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds34
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.02
LogP ≤ 535.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157263300?
The IUPAC name of CID 157263300 (CID 157263300) is not available.
What is the SMILES notation for CID 157263300?
The canonical SMILES for CID 157263300 is CC#N.CC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CCN.CCN(Cc1nc2c(N)nc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c(N)nc3cc(C4=CC=NC4)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCN(Cc1nc2cnc3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C.CCNc1c(CC(=O)CN(CC)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.CCNc1c(N)cnc2cc(Br)ccc12.CCNc1c([N+](=O)[O-])cnc2cc(Br)ccc12.O=[N+]([O-])c1cnc2cc(Br)ccc2c1Cl.[2H]CC.
What is the InChIKey of CID 157263300?
The InChIKey is RAEOAAOVIJEBQF-VGWWXRIYSA-N. The full InChI is InChI=1S/C24H30N6O2.C21H28BrN3O3.C20H26BrN5O2.C20H25BrN4O3.C20H25BrN4O2.C11H10BrN3O2.C11H12BrN3.C9H16BN2O2.C9H4BrClN2O2.C2H7N.C2H3N.C2H6/c1-6-29(23(31)32-24(3,4)5)14-19-28-20-21(30(19)7-2)17-9-8-15(16-10-11-26-13-16)12-18(17)27-22(20)25;1-6-23-19-14(12-24-18-11-15(22)8-9-17(18)19)10-16(26)13-25(7-2)20(27)28-21(3,4)5;1-6-25(19(27)28-20(3,4)5)11-15-24-16-17(26(15)7-2)13-9-8-12(21)10-14(13)23-18(16)22;1-6-23(19(26)28-20(3,4)5)12-17-22-15-11-25(27)16-10-13(21)8-9-14(16)18(15)24(17)7-2;1-6-24(19(26)27-20(3,4)5)12-17-23-16-11-22-15-10-13(21)8-9-14(15)18(16)25(17)7-2;1-2-13-11-8-4-3-7(12)5-9(8)14-6-10(11)15(16)17;1-2-14-11-8-4-3-7(12)5-10(8)15-6-9(11)13;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15;2*1-2-3;1-2/h8-12H,6-7,13-14H2,1-5H3,(H2,25,27);8-9,11-12H,6-7,10,13H2,1-5H3,(H,23,24);8-10H,6-7,11H2,1-5H3,(H2,22,23);8-11H,6-7,12H2,1-5H3;8-11H,6-7,12H2,1-5H3;3-6H,2H2,1H3,(H,13,14);3-6H,2,13H2,1H3,(H,14,15);5-6,13H,1-4H3,(H,11,12);1-4H;2-3H2,1H3;1H3;1-2H3/i;;;;;;;;;;;1D.
What are the key properties of CID 157263300?
CID 157263300 has a molecular weight of 3378.02 g/mol, XLogP of 35.05, 34 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263300 is sourced from PubChem (CID 157263300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).