CID 158215705

C101H109BCl6N15NaO10P — CID 158215705

About CID 158215705

CID 158215705 (PubChem CID 158215705) has the molecular formula C101H109BCl6N15NaO10P and a molecular weight of 1970.57 g/mol.

Molecular Properties

• Compound Name: CID 158215705
• PubChem CID: 158215705
• Molecular Formula: C101H109BCl6N15NaO10P
• Molecular Weight: 1970.57 g/mol
• Exact Mass: 1966.63
• IUPAC Name: —
• SMILES: CCN(CC)CCCC(C)N.CCN(CC)CCCC(C)Nc1nc(-c2ccc3ccccc3c2)nc2c(C)cccc12.Cc1cccc(C(=O)O)c1N.Cc1cccc2c(=O)[nH]c(-c3ccc4ccccc4c3)nc12.Cc1cccc2c(=O)[nH]c(=O)[nH]c12.Cc1cccc2c(=O)[nH]c(Cl)nc12.Cc1cccc2c(Cl)nc(Cl)nc12.O=P(Cl)(Cl)Cl.O[B]Oc1ccc2ccccc2c1.[Na+].[OH-]
• InChI: InChI=1S/C28H34N4.C19H14N2O.C10H8BO2.C9H6Cl2N2.C9H7ClN2O.C9H8N2O2.C9H22N2.C8H9NO2.Cl3OP.Na.H2O/c1-5-32(6-2)18-10-12-21(4)29-28-25-15-9-11-20(3)26(25)30-27(31-28)24-17-16-22-13-7-8-14-23(22)19-24;1-12-5-4-8-16-17(12)20-18(21-19(16)22)15-10-9-13-6-2-3-7-14(13)11-15;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10;1-5-3-2-4-6-7(5)12-9(11)13-8(6)10;1-5-3-2-4-6-7(5)11-9(10)12-8(6)13;1-5-3-2-4-6-7(5)10-9(13)11-8(6)12;1-4-11(5-2)8-6-7-9(3)10;1-5-3-2-4-6(7(5)9)8(10)11;1-5(2,3)4;;/h7-9,11,13-17,19,21H,5-6,10,12,18H2,1-4H3,(H,29,30,31);2-11H,1H3,(H,20,21,22);1-7,12H;2-4H,1H3;2-4H,1H3,(H,11,12,13);2-4H,1H3,(H2,10,11,12,13);9H,4-8,10H2,1-3H3;2-4H,9H2,1H3,(H,10,11);;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: DOGWNDVYNBJVQM-UHFFFAOYSA-M
• XLogP: 20.50
• TPSA: 393.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.57
LogP ≤ 5	20.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158215705?

The IUPAC name of CID 158215705 (CID 158215705) is not available.

What is the SMILES notation for CID 158215705?

The canonical SMILES for CID 158215705 is CCN(CC)CCCC(C)N.CCN(CC)CCCC(C)Nc1nc(-c2ccc3ccccc3c2)nc2c(C)cccc12.Cc1cccc(C(=O)O)c1N.Cc1cccc2c(=O)[nH]c(-c3ccc4ccccc4c3)nc12.Cc1cccc2c(=O)[nH]c(=O)[nH]c12.Cc1cccc2c(=O)[nH]c(Cl)nc12.Cc1cccc2c(Cl)nc(Cl)nc12.O=P(Cl)(Cl)Cl.O[B]Oc1ccc2ccccc2c1.[Na+].[OH-].

What is the InChIKey of CID 158215705?

The InChIKey is DOGWNDVYNBJVQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N4.C19H14N2O.C10H8BO2.C9H6Cl2N2.C9H7ClN2O.C9H8N2O2.C9H22N2.C8H9NO2.Cl3OP.Na.H2O/c1-5-32(6-2)18-10-12-21(4)29-28-25-15-9-11-20(3)26(25)30-27(31-28)24-17-16-22-13-7-8-14-23(22)19-24;1-12-5-4-8-16-17(12)20-18(21-19(16)22)15-10-9-13-6-2-3-7-14(13)11-15;12-11-13-10-6-5-8-3-1-2-4-9(8)7-10;1-5-3-2-4-6-7(5)12-9(11)13-8(6)10;1-5-3-2-4-6-7(5)11-9(10)12-8(6)13;1-5-3-2-4-6-7(5)10-9(13)11-8(6)12;1-4-11(5-2)8-6-7-9(3)10;1-5-3-2-4-6(7(5)9)8(10)11;1-5(2,3)4;;/h7-9,11,13-17,19,21H,5-6,10,12,18H2,1-4H3,(H,29,30,31);2-11H,1H3,(H,20,21,22);1-7,12H;2-4H,1H3;2-4H,1H3,(H,11,12,13);2-4H,1H3,(H2,10,11,12,13);9H,4-8,10H2,1-3H3;2-4H,9H2,1H3,(H,10,11);;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of CID 158215705?

CID 158215705 has a molecular weight of 1970.57 g/mol, XLogP of 20.50, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158215705 is sourced from PubChem (CID 158215705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).