CID 158837938

C84H102BBr7N28O4 — CID 158837938

About CID 158837938

CID 158837938 (PubChem CID 158837938) has the molecular formula C84H102BBr7N28O4 and a molecular weight of 2138.07 g/mol.

Molecular Properties

• Compound Name: CID 158837938
• PubChem CID: 158837938
• Molecular Formula: C84H102BBr7N28O4
• Molecular Weight: 2138.07 g/mol
• Exact Mass: 2130.30
• IUPAC Name: —
• SMILES: BrCCBr.CC(C)(O)C(C)(C)O.CCN.CCN(CCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12)C(C)=O.CCN(CCn1cc2c(n1)c(N)nc1cc(Br)ccc12)C(C)=O.CCNCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.Nc1nc2cc(Br)ccc2c2cn(CCBr)nc12.Nc1nc2cc(Br)ccc2c2cn[nH]c12.[H]/N=C([B])/C=C\N
• InChI: InChI=1S/C19H21N7O.C16H18BrN5O.C14H16BrN5.C12H10Br2N4.C10H7BrN4.C6H14O2.C3H5BN2.C2H4Br2.C2H7N/c1-3-25(12(2)27)8-9-26-11-15-14-5-4-13(16-6-7-21-23-16)10-17(14)22-19(20)18(15)24-26;1-3-21(10(2)23)6-7-22-9-13-12-5-4-11(17)8-14(12)19-16(18)15(13)20-22;1-2-17-5-6-20-8-11-10-4-3-9(15)7-12(10)18-14(16)13(11)19-20;13-3-4-18-6-9-8-2-1-7(14)5-10(8)16-12(15)11(9)17-18;11-5-1-2-6-7-4-13-15-9(7)10(12)14-8(6)3-5;1-5(2,7)6(3,4)8;4-3(6)1-2-5;3-1-2-4;1-2-3/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,22)(H,21,23);4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19);3-4,7-8,17H,2,5-6H2,1H3,(H2,16,18);1-2,5-6H,3-4H2,(H2,15,16);1-4H,(H2,12,14)(H,13,15);7-8H,1-4H3;1-2,6H,5H2;1-2H2;2-3H2,1H3/b;;;;;;2-1-,6-3-
• InChIKey: AHQUQLJFTGEUKJ-HRTIGYGRSA-N
• XLogP: 15.42
• TPSA: 492.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2138.07
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158837938?

The IUPAC name of CID 158837938 (CID 158837938) is not available.

What is the SMILES notation for CID 158837938?

The canonical SMILES for CID 158837938 is BrCCBr.CC(C)(O)C(C)(C)O.CCN.CCN(CCn1cc2c(n1)c(N)nc1cc(-c3ccn[nH]3)ccc12)C(C)=O.CCN(CCn1cc2c(n1)c(N)nc1cc(Br)ccc12)C(C)=O.CCNCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.Nc1nc2cc(Br)ccc2c2cn(CCBr)nc12.Nc1nc2cc(Br)ccc2c2cn[nH]c12.[H]/N=C([B])/C=C\N.

What is the InChIKey of CID 158837938?

The InChIKey is AHQUQLJFTGEUKJ-HRTIGYGRSA-N. The full InChI is InChI=1S/C19H21N7O.C16H18BrN5O.C14H16BrN5.C12H10Br2N4.C10H7BrN4.C6H14O2.C3H5BN2.C2H4Br2.C2H7N/c1-3-25(12(2)27)8-9-26-11-15-14-5-4-13(16-6-7-21-23-16)10-17(14)22-19(20)18(15)24-26;1-3-21(10(2)23)6-7-22-9-13-12-5-4-11(17)8-14(12)19-16(18)15(13)20-22;1-2-17-5-6-20-8-11-10-4-3-9(15)7-12(10)18-14(16)13(11)19-20;13-3-4-18-6-9-8-2-1-7(14)5-10(8)16-12(15)11(9)17-18;11-5-1-2-6-7-4-13-15-9(7)10(12)14-8(6)3-5;1-5(2,7)6(3,4)8;4-3(6)1-2-5;3-1-2-4;1-2-3/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,22)(H,21,23);4-5,8-9H,3,6-7H2,1-2H3,(H2,18,19);3-4,7-8,17H,2,5-6H2,1H3,(H2,16,18);1-2,5-6H,3-4H2,(H2,15,16);1-4H,(H2,12,14)(H,13,15);7-8H,1-4H3;1-2,6H,5H2;1-2H2;2-3H2,1H3/b;;;;;;2-1-,6-3-;;.

What are the key properties of CID 158837938?

CID 158837938 has a molecular weight of 2138.07 g/mol, XLogP of 15.42, 18 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158837938 is sourced from PubChem (CID 158837938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).