CID 158171072

C92H136BBr4LiN14NaO13 — CID 158171072

About CID 158171072

CID 158171072 (PubChem CID 158171072) has the molecular formula C92H136BBr4LiN14NaO13 and a molecular weight of 2006.54 g/mol.

Molecular Properties

• Compound Name: CID 158171072
• PubChem CID: 158171072
• Molecular Formula: C92H136BBr4LiN14NaO13
• Molecular Weight: 2006.54 g/mol
• Exact Mass: 2001.73
• IUPAC Name: —
• SMILES: C.C.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCN(CC)CC1.CC(=O)O.CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3cc(Br)cn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3cc(Br)cn23)CC1.CCN1CCNCC1.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1cc(C)c(CN)c(=O)[nH]1.[B].[H-].[Li+].[Na+].[OH-]
• InChI: InChI=1S/C21H30BrN3O2.C21H28BrN3O2.C18H24BrN3O2.C14H14BrNO3.C8H12N2O.C6H14N2.C2H4O2.2CH4.B.Li.Na.H2O.H/c2*1-6-23-7-9-24(10-8-23)16(5)20-15(4)19(21(26)27-14(2)3)12-18-11-17(22)13-25(18)20;1-4-20-5-7-21(8-6-20)13(3)17-12(2)16(18(23)24)10-15-9-14(19)11-22(15)17;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;1-2-8-5-3-7-4-6-8;1-2(3)4;;;;;;;/h11-14,16H,6-10H2,1-5H3;11-14H,5-10H2,1-4H3;9-11,13H,4-8H2,1-3H3,(H,23,24);5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7H,2-6H2,1H3;1H3,(H,3,4);2*1H4;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
• InChIKey: OTGKYUOIIOCHGD-UHFFFAOYSA-M
• XLogP: 10.54
• TPSA: 311.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.54
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158171072?

The IUPAC name of CID 158171072 (CID 158171072) is not available.

What is the SMILES notation for CID 158171072?

The canonical SMILES for CID 158171072 is C.C.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCN(CC)CC1.CC(=O)O.CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3cc(Br)cn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3cc(Br)cn23)CC1.CCN1CCNCC1.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1cc(C)c(CN)c(=O)[nH]1.[B].[H-].[Li+].[Na+].[OH-].

What is the InChIKey of CID 158171072?

The InChIKey is OTGKYUOIIOCHGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30BrN3O2.C21H28BrN3O2.C18H24BrN3O2.C14H14BrNO3.C8H12N2O.C6H14N2.C2H4O2.2CH4.B.Li.Na.H2O.H/c2*1-6-23-7-9-24(10-8-23)16(5)20-15(4)19(21(26)27-14(2)3)12-18-11-17(22)13-25(18)20;1-4-20-5-7-21(8-6-20)13(3)17-12(2)16(18(23)24)10-15-9-14(19)11-22(15)17;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;1-2-8-5-3-7-4-6-8;1-2(3)4;;;;;;;/h11-14,16H,6-10H2,1-5H3;11-14H,5-10H2,1-4H3;9-11,13H,4-8H2,1-3H3,(H,23,24);5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);7H,2-6H2,1H3;1H3,(H,3,4);2*1H4;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 158171072?

CID 158171072 has a molecular weight of 2006.54 g/mol, XLogP of 10.54, 19 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158171072 is sourced from PubChem (CID 158171072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).