CID 158782435

C77H66BBrF7N26O5 — CID 158782435

IUPAC—
SMILESFc1cccc(-c2nnc3n2CCNC3)c1.Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1
InChIInChI=1S/C28H20F4N6O2.C16H13FN6O2.C16H15FN6.C11H11FN4.C6H7BBrN4O/c29-20-8-4-7-19(14-20)26-36-35-23-16-37(11-12-38(23)26)22-10-9-17(15-33-22)13-21(39)24-25(28(30,31)32)34-27(40-24)18-5-2-1-3-6-18;17-12-3-1-2-11(8-12)16-20-19-15-10-21(6-7-22(15)16)14-5-4-13(9-18-14)23(24)25;17-12-3-1-2-11(8-12)16-21-20-15-10-22(6-7-23(15)16)14-5-4-13(18)9-19-14;12-9-3-1-2-8(6-9)11-15-14-10-7-13-4-5-16(10)11;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-10,14-15H,11-13,16H2;1-5,8-9H,6-7,10H2;1-5,8-9H,6-7,10,18H2;1-3,6,13H,4-5,7H2;4H,1-3H2
InChIKeyXNDKHSOMQBSQOA-UHFFFAOYSA-N
MW1659.25 g/mol
LogP10.94
Rot. Bonds14

About CID 158782435

CID 158782435 (PubChem CID 158782435) has the molecular formula C77H66BBrF7N26O5 and a molecular weight of 1659.25 g/mol.

Molecular Properties

Compound NameCID 158782435
PubChem CID158782435
Molecular FormulaC77H66BBrF7N26O5
Molecular Weight1659.25 g/mol
Exact Mass1657.49
IUPAC Name—
SMILESFc1cccc(-c2nnc3n2CCNC3)c1.Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1
InChIInChI=1S/C28H20F4N6O2.C16H13FN6O2.C16H15FN6.C11H11FN4.C6H7BBrN4O/c29-20-8-4-7-19(14-20)26-36-35-23-16-37(11-12-38(23)26)22-10-9-17(15-33-22)13-21(39)24-25(28(30,31)32)34-27(40-24)18-5-2-1-3-6-18;17-12-3-1-2-11(8-12)16-20-19-15-10-21(6-7-22(15)16)14-5-4-13(9-18-14)23(24)25;17-12-3-1-2-11(8-12)16-21-20-15-10-22(6-7-23(15)16)14-5-4-13(18)9-19-14;12-9-3-1-2-8(6-9)11-15-14-10-7-13-4-5-16(10)11;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-10,14-15H,11-13,16H2;1-5,8-9H,6-7,10H2;1-5,8-9H,6-7,10,18H2;1-3,6,13H,4-5,7H2;4H,1-3H2
InChIKeyXNDKHSOMQBSQOA-UHFFFAOYSA-N
XLogP10.94
TPSA346.54 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.25
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158782435?
The IUPAC name of CID 158782435 (CID 158782435) is not available.
What is the SMILES notation for CID 158782435?
The canonical SMILES for CID 158782435 is Fc1cccc(-c2nnc3n2CCNC3)c1.Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1.
What is the InChIKey of CID 158782435?
The InChIKey is XNDKHSOMQBSQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N6O2.C16H13FN6O2.C16H15FN6.C11H11FN4.C6H7BBrN4O/c29-20-8-4-7-19(14-20)26-36-35-23-16-37(11-12-38(23)26)22-10-9-17(15-33-22)13-21(39)24-25(28(30,31)32)34-27(40-24)18-5-2-1-3-6-18;17-12-3-1-2-11(8-12)16-20-19-15-10-21(6-7-22(15)16)14-5-4-13(9-18-14)23(24)25;17-12-3-1-2-11(8-12)16-21-20-15-10-22(6-7-23(15)16)14-5-4-13(18)9-19-14;12-9-3-1-2-8(6-9)11-15-14-10-7-13-4-5-16(10)11;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-10,14-15H,11-13,16H2;1-5,8-9H,6-7,10H2;1-5,8-9H,6-7,10,18H2;1-3,6,13H,4-5,7H2;4H,1-3H2.
What are the key properties of CID 158782435?
CID 158782435 has a molecular weight of 1659.25 g/mol, XLogP of 10.94, 14 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158782435 is sourced from PubChem (CID 158782435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).