CID 161332780

C110H142AlLi3O21P5 — CID 161332780

About CID 161332780

CID 161332780 (PubChem CID 161332780) has the molecular formula C110H142AlLi3O21P5 and a molecular weight of 2003.00 g/mol.

Molecular Properties

• Compound Name: CID 161332780
• PubChem CID: 161332780
• Molecular Formula: C110H142AlLi3O21P5
• Molecular Weight: 2003.00 g/mol
• Exact Mass: 2001.90
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2cc1Cc1cc(c(C(C)(C)C)cc1C(C)(C)C)OP(=O)([O-])O2.CC1c2cc(c(C(C)(C)C)cc2C(C)(C)C)OP(=O)([O-])Oc2cc1c(C(C)(C)C)cc2C(C)(C)C.Cc1cc(C)c2cc1Cc1cc(c(C)cc1C)OP(=O)(O[Al]OP1(=O)Oc3cc(c(C)cc3C)Cc3cc(c(C)cc3C)O1)O2.Cc1cc(C)c2cc1Cc1cc(c(C)cc1C)OP(=O)([O-])O2.O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C30H45O4P.C29H43O4P.3C17H19O4P.Al.3Li.H2O/c1-18-19-14-25(23(29(8,9)10)16-21(19)27(2,3)4)33-35(31,32)34-26-15-20(18)22(28(5,6)7)17-24(26)30(11,12)13;1-26(2,3)20-16-22(28(7,8)9)24-14-18(20)13-19-15-25(33-34(30,31)32-24)23(29(10,11)12)17-21(19)27(4,5)6;3*1-10-5-12(3)16-8-14(10)7-15-9-17(13(4)6-11(15)2)21-22(18,19)20-16;;;;;/h14-18H,1-13H3,(H,31,32);14-17H,13H2,1-12H3,(H,30,31);3*5-6,8-9H,7H2,1-4H3,(H,18,19);;;;;1H2/q;;;;;+2;3*+1;/p-5
• InChIKey: LHPIYNCTELUMGF-UHFFFAOYSA-I
• XLogP: 19.27
• TPSA: 296.79 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.00
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161332780?

The IUPAC name of CID 161332780 (CID 161332780) is not available.

What is the SMILES notation for CID 161332780?

The canonical SMILES for CID 161332780 is CC(C)(C)c1cc(C(C)(C)C)c2cc1Cc1cc(c(C(C)(C)C)cc1C(C)(C)C)OP(=O)([O-])O2.CC1c2cc(c(C(C)(C)C)cc2C(C)(C)C)OP(=O)([O-])Oc2cc1c(C(C)(C)C)cc2C(C)(C)C.Cc1cc(C)c2cc1Cc1cc(c(C)cc1C)OP(=O)(O[Al]OP1(=O)Oc3cc(c(C)cc3C)Cc3cc(c(C)cc3C)O1)O2.Cc1cc(C)c2cc1Cc1cc(c(C)cc1C)OP(=O)([O-])O2.O.[Li+].[Li+].[Li+].

What is the InChIKey of CID 161332780?

The InChIKey is LHPIYNCTELUMGF-UHFFFAOYSA-I. The full InChI is InChI=1S/C30H45O4P.C29H43O4P.3C17H19O4P.Al.3Li.H2O/c1-18-19-14-25(23(29(8,9)10)16-21(19)27(2,3)4)33-35(31,32)34-26-15-20(18)22(28(5,6)7)17-24(26)30(11,12)13;1-26(2,3)20-16-22(28(7,8)9)24-14-18(20)13-19-15-25(33-34(30,31)32-24)23(29(10,11)12)17-21(19)27(4,5)6;3*1-10-5-12(3)16-8-14(10)7-15-9-17(13(4)6-11(15)2)21-22(18,19)20-16;;;;;/h14-18H,1-13H3,(H,31,32);14-17H,13H2,1-12H3,(H,30,31);3*5-6,8-9H,7H2,1-4H3,(H,18,19);;;;;1H2/q;;;;;+2;3*+1;/p-5.

What are the key properties of CID 161332780?

CID 161332780 has a molecular weight of 2003.00 g/mol, XLogP of 19.27, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161332780 is sourced from PubChem (CID 161332780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).