CID 167622185

C72H100Cl2I4N9O26P — CID 167622185

About CID 167622185

CID 167622185 (PubChem CID 167622185) has the molecular formula C72H100Cl2I4N9O26P and a molecular weight of 2118.13 g/mol.

Molecular Properties

• Compound Name: CID 167622185
• PubChem CID: 167622185
• Molecular Formula: C72H100Cl2I4N9O26P
• Molecular Weight: 2118.13 g/mol
• Exact Mass: 2116.21
• IUPAC Name: —
• SMILES: C.C.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](OC)C1O.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](OC)C1OP(C)OCCC#N.CO.CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O.CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.ClI.[2H]CC
• InChI: InChI=1S/C21H19ClO2.C15H21IN3O6P.C11H15IN2O5.C10H13IN2O6.C10H14N2O6.C2H6.CH4O.2CH4.ClI/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-4-10-11(25-26(3)23-7-5-6-17)12(22-2)14(24-10)19-8-9(16)13(20)18-15(19)21;1-3-6-7(15)8(18-2)10(19-6)14-4-5(12)9(16)13-11(14)17;1-18-7-6(15)5(3-14)19-9(7)13-2-4(11)8(16)12-10(13)17;1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16;2*1-2;;;1-2/h3-15H,1-2H3;8,10-12,14H,4-5,7H2,1-3H3,(H,18,20,21);4,6-8,10,15H,3H2,1-2H3,(H,13,16,17);2,5-7,9,14-15H,3H2,1H3,(H,12,16,17);2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16);1-2H3;2H,1H3;2*1H4;/t;10-,11?,12+,14-,26?;6-,7?,8+,10-;5-,6?,7+,9-;5-,7?,8+,9-;;;;;/m.1111...../s1/i;;;;;1D
• InChIKey: MPELOWFCVAWJQB-BIIYHPNXSA-N
• XLogP: 6.47
• TPSA: 475.37 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167622185?

The IUPAC name of CID 167622185 (CID 167622185) is not available.

What is the SMILES notation for CID 167622185?

The canonical SMILES for CID 167622185 is C.C.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](OC)C1O.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](OC)C1OP(C)OCCC#N.CO.CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1cc(I)c(=O)[nH]c1=O.CO[C@H]1C(O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.ClI.[2H]CC.

What is the InChIKey of CID 167622185?

The InChIKey is MPELOWFCVAWJQB-BIIYHPNXSA-N. The full InChI is InChI=1S/C21H19ClO2.C15H21IN3O6P.C11H15IN2O5.C10H13IN2O6.C10H14N2O6.C2H6.CH4O.2CH4.ClI/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-4-10-11(25-26(3)23-7-5-6-17)12(22-2)14(24-10)19-8-9(16)13(20)18-15(19)21;1-3-6-7(15)8(18-2)10(19-6)14-4-5(12)9(16)13-11(14)17;1-18-7-6(15)5(3-14)19-9(7)13-2-4(11)8(16)12-10(13)17;1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16;2*1-2;;;1-2/h3-15H,1-2H3;8,10-12,14H,4-5,7H2,1-3H3,(H,18,20,21);4,6-8,10,15H,3H2,1-2H3,(H,13,16,17);2,5-7,9,14-15H,3H2,1H3,(H,12,16,17);2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16);1-2H3;2H,1H3;2*1H4;/t;10-,11?,12+,14-,26?;6-,7?,8+,10-;5-,6?,7+,9-;5-,7?,8+,9-;;;;;/m.1111...../s1/i;;;;;1D;;;;.

What are the key properties of CID 167622185?

CID 167622185 has a molecular weight of 2118.13 g/mol, XLogP of 6.47, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167622185 is sourced from PubChem (CID 167622185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).