CID 159069365

C67H70BBr3N15O4 — CID 159069365

IUPAC—
SMILESC.C[B]C#CC#N.Cc1ccc(CCCO)c(N)c1.Cc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc(Br)n4)c3c2)c1.Nc1nc2cc(C=O)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1
InChIInChI=1S/C24H26BrN5O.2C14H11BrN4O.C10H15NO.C4H3BN.CH4/c1-16-7-9-18(4-3-11-31)21(12-16)27-14-17-8-10-20-22(13-17)30(24(26)29-20)15-19-5-2-6-23(25)28-19;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-8-4-5-9(3-2-6-12)10(11)7-8;1-5-3-2-4-6;/h2,5-10,12-13,27,31H,3-4,11,14-15H2,1H3,(H2,26,29);2*1-6,8H,7H2,(H2,16,18);4-5,7,12H,2-3,6,11H2,1H3;1H3;1H4
InChIKeyGTVCVSNMHWAEGX-UHFFFAOYSA-N
MW1399.92 g/mol
LogP12.30
Rot. Bonds17

About CID 159069365

CID 159069365 (PubChem CID 159069365) has the molecular formula C67H70BBr3N15O4 and a molecular weight of 1399.92 g/mol.

Molecular Properties

Compound NameCID 159069365
PubChem CID159069365
Molecular FormulaC67H70BBr3N15O4
Molecular Weight1399.92 g/mol
Exact Mass1396.34
IUPAC Name—
SMILESC.C[B]C#CC#N.Cc1ccc(CCCO)c(N)c1.Cc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc(Br)n4)c3c2)c1.Nc1nc2cc(C=O)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1
InChIInChI=1S/C24H26BrN5O.2C14H11BrN4O.C10H15NO.C4H3BN.CH4/c1-16-7-9-18(4-3-11-31)21(12-16)27-14-17-8-10-20-22(13-17)30(24(26)29-20)15-19-5-2-6-23(25)28-19;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-8-4-5-9(3-2-6-12)10(11)7-8;1-5-3-2-4-6;/h2,5-10,12-13,27,31H,3-4,11,14-15H2,1H3,(H2,26,29);2*1-6,8H,7H2,(H2,16,18);4-5,7,12H,2-3,6,11H2,1H3;1H3;1H4
InChIKeyGTVCVSNMHWAEGX-UHFFFAOYSA-N
XLogP12.30
TPSA306.63 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.92
LogP ≤ 512.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 159069365 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159069365?
The IUPAC name of CID 159069365 (CID 159069365) is not available.
What is the SMILES notation for CID 159069365?
The canonical SMILES for CID 159069365 is C.C[B]C#CC#N.Cc1ccc(CCCO)c(N)c1.Cc1ccc(CCCO)c(NCc2ccc3nc(N)n(Cc4cccc(Br)n4)c3c2)c1.Nc1nc2cc(C=O)ccc2n1Cc1cccc(Br)n1.Nc1nc2ccc(C=O)cc2n1Cc1cccc(Br)n1.
What is the InChIKey of CID 159069365?
The InChIKey is GTVCVSNMHWAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O.2C14H11BrN4O.C10H15NO.C4H3BN.CH4/c1-16-7-9-18(4-3-11-31)21(12-16)27-14-17-8-10-20-22(13-17)30(24(26)29-20)15-19-5-2-6-23(25)28-19;15-13-3-1-2-10(17-13)7-19-12-5-4-9(8-20)6-11(12)18-14(19)16;15-13-3-1-2-10(17-13)7-19-12-6-9(8-20)4-5-11(12)18-14(19)16;1-8-4-5-9(3-2-6-12)10(11)7-8;1-5-3-2-4-6;/h2,5-10,12-13,27,31H,3-4,11,14-15H2,1H3,(H2,26,29);2*1-6,8H,7H2,(H2,16,18);4-5,7,12H,2-3,6,11H2,1H3;1H3;1H4.
What are the key properties of CID 159069365?
CID 159069365 has a molecular weight of 1399.92 g/mol, XLogP of 12.30, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159069365 is sourced from PubChem (CID 159069365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).