CID 157362156

C50H46BBrN15O4S — CID 157362156

IUPAC—
SMILESNc1c(Br)c(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1cc(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.[B]=NS
InChIInChI=1S/C25H22BrN7O2.C25H23N7O2.BHNS/c26-19-20(15-8-10-25(11-9-15)23(34)31-24(35)32-25)30-22-17(13-29-33(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14;26-21-12-20(16-8-10-25(11-9-16)23(33)30-24(34)31-25)29-22-18(14-28-32(21)22)17-6-7-19(27-13-17)15-4-2-1-3-5-15;1-2-3/h1-7,12-13,15H,8-11,27H2,(H2,31,32,34,35);1-7,12-14,16H,8-11,26H2,(H2,30,31,33,34);3H
InChIKeyIMYUBPYKOWUFHY-UHFFFAOYSA-N
MW1043.80 g/mol
LogP7.50
Rot. Bonds6

About CID 157362156

CID 157362156 (PubChem CID 157362156) has the molecular formula C50H46BBrN15O4S and a molecular weight of 1043.80 g/mol.

Molecular Properties

Compound NameCID 157362156
PubChem CID157362156
Molecular FormulaC50H46BBrN15O4S
Molecular Weight1043.80 g/mol
Exact Mass1042.29
IUPAC Name—
SMILESNc1c(Br)c(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1cc(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.[B]=NS
InChIInChI=1S/C25H22BrN7O2.C25H23N7O2.BHNS/c26-19-20(15-8-10-25(11-9-15)23(34)31-24(35)32-25)30-22-17(13-29-33(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14;26-21-12-20(16-8-10-25(11-9-16)23(33)30-24(34)31-25)29-22-18(14-28-32(21)22)17-6-7-19(27-13-17)15-4-2-1-3-5-15;1-2-3/h1-7,12-13,15H,8-11,27H2,(H2,31,32,34,35);1-7,12-14,16H,8-11,26H2,(H2,30,31,33,34);3H
InChIKeyIMYUBPYKOWUFHY-UHFFFAOYSA-N
XLogP7.50
TPSA266.96 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001043.80
LogP ≤ 57.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157362156?
The IUPAC name of CID 157362156 (CID 157362156) is not available.
What is the SMILES notation for CID 157362156?
The canonical SMILES for CID 157362156 is Nc1c(Br)c(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1cc(C2CCC3(CC2)NC(=O)NC3=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.[B]=NS.
What is the InChIKey of CID 157362156?
The InChIKey is IMYUBPYKOWUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN7O2.C25H23N7O2.BHNS/c26-19-20(15-8-10-25(11-9-15)23(34)31-24(35)32-25)30-22-17(13-29-33(22)21(19)27)16-6-7-18(28-12-16)14-4-2-1-3-5-14;26-21-12-20(16-8-10-25(11-9-16)23(33)30-24(34)31-25)29-22-18(14-28-32(21)22)17-6-7-19(27-13-17)15-4-2-1-3-5-15;1-2-3/h1-7,12-13,15H,8-11,27H2,(H2,31,32,34,35);1-7,12-14,16H,8-11,26H2,(H2,30,31,33,34);3H.
What are the key properties of CID 157362156?
CID 157362156 has a molecular weight of 1043.80 g/mol, XLogP of 7.50, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157362156 is sourced from PubChem (CID 157362156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).