CID 160540421

C82H78B2BrF3N26O10 — CID 160540421

IUPAC—

SMILESNc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=C[B]N1CCn2c(nnc2C(O)c2ccccc2)C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1

InChIInChI=1S/C29H23F3N6O3.C17H16N6O3.C17H18N6O.C13H14BN4O2.C6H7BBrN4O/c30-29(31,32)26-25(41-28(34-26)20-9-5-2-6-10-20)21(39)15-18-11-12-22(33-16-18)37-13-14-38-23(17-37)35-36-27(38)24(40)19-7-3-1-4-8-19;24-16(12-4-2-1-3-5-12)17-20-19-15-11-21(8-9-22(15)17)14-7-6-13(10-18-14)23(25)26;18-13-6-7-14(19-10-13)22-8-9-23-15(11-22)20-21-17(23)16(24)12-4-2-1-3-5-12;19-9-14-17-6-7-18-11(8-17)15-16-13(18)12(20)10-4-2-1-3-5-10;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-12,16,24,40H,13-15,17H2;1-7,10,16,24H,8-9,11H2;1-7,10,16,24H,8-9,11,18H2;1-5,9,12,20H,6-8H2;4H,1-3H2

InChIKeyGZUJGXMIAVUOIA-UHFFFAOYSA-N

MW1746.22 g/mol

LogP7.57

Rot. Bonds20

About CID 160540421

CID 160540421 (PubChem CID 160540421) has the molecular formula C82H78B2BrF3N26O10 and a molecular weight of 1746.22 g/mol.

Molecular Properties

Compound Name	CID 160540421
PubChem CID	160540421
Molecular Formula	C82H78B2BrF3N26O10
Molecular Weight	1746.22 g/mol
Exact Mass	1744.57
IUPAC Name	—
SMILES	Nc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=C[B]N1CCn2c(nnc2C(O)c2ccccc2)C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1
InChI	InChI=1S/C29H23F3N6O3.C17H16N6O3.C17H18N6O.C13H14BN4O2.C6H7BBrN4O/c30-29(31,32)26-25(41-28(34-26)20-9-5-2-6-10-20)21(39)15-18-11-12-22(33-16-18)37-13-14-38-23(17-37)35-36-27(38)24(40)19-7-3-1-4-8-19;24-16(12-4-2-1-3-5-12)17-20-19-15-11-21(8-9-22(15)17)14-7-6-13(10-18-14)23(25)26;18-13-6-7-14(19-10-13)22-8-9-23-15(11-22)20-21-17(23)16(24)12-4-2-1-3-5-12;19-9-14-17-6-7-18-11(8-17)15-16-13(18)12(20)10-4-2-1-3-5-10;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-12,16,24,40H,13-15,17H2;1-7,10,16,24H,8-9,11H2;1-7,10,16,24H,8-9,11,18H2;1-5,9,12,20H,6-8H2;4H,1-3H2
InChIKey	GZUJGXMIAVUOIA-UHFFFAOYSA-N
XLogP	7.57
TPSA	435.74 Å²
H-Bond Donors	5
H-Bond Acceptors	35
Rotatable Bonds	20
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.22
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

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'}

Frequently Asked Questions

What is the IUPAC name of CID 160540421?

The IUPAC name of CID 160540421 (CID 160540421) is not available.

What is the SMILES notation for CID 160540421?

The canonical SMILES for CID 160540421 is Nc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1.O=C(Cc1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.O=C[B]N1CCn2c(Br)nnc2C1.O=C[B]N1CCn2c(nnc2C(O)c2ccccc2)C1.O=[N+]([O-])c1ccc(N2CCn3c(nnc3C(O)c3ccccc3)C2)nc1.

What is the InChIKey of CID 160540421?

The InChIKey is GZUJGXMIAVUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O3.C17H16N6O3.C17H18N6O.C13H14BN4O2.C6H7BBrN4O/c30-29(31,32)26-25(41-28(34-26)20-9-5-2-6-10-20)21(39)15-18-11-12-22(33-16-18)37-13-14-38-23(17-37)35-36-27(38)24(40)19-7-3-1-4-8-19;24-16(12-4-2-1-3-5-12)17-20-19-15-11-21(8-9-22(15)17)14-7-6-13(10-18-14)23(25)26;18-13-6-7-14(19-10-13)22-8-9-23-15(11-22)20-21-17(23)16(24)12-4-2-1-3-5-12;19-9-14-17-6-7-18-11(8-17)15-16-13(18)12(20)10-4-2-1-3-5-10;8-6-10-9-5-3-11(7-4-13)1-2-12(5)6/h1-12,16,24,40H,13-15,17H2;1-7,10,16,24H,8-9,11H2;1-7,10,16,24H,8-9,11,18H2;1-5,9,12,20H,6-8H2;4H,1-3H2.

What are the key properties of CID 160540421?

CID 160540421 has a molecular weight of 1746.22 g/mol, XLogP of 7.57, 20 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160540421 is sourced from PubChem (CID 160540421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).