CID 158490958

C136H166B2Cl2N24O16U2 — CID 158490958

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cc4ccccc4n3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3ncc4ccccc43)cc2)CC1.CN(C(=O)c1ccc(-n2cc3ccccc3n2)cc1)C1CCNCC1.CN(C(=O)c1ccc(-n2ncc3ccccc32)cc1)C1CCNCC1.Cl.Cl.O=C(O)c1ccc(-n2cc3ccccc3n2)cc1.O=C(O)c1ccc(-n2ncc3ccccc32)cc1.[3H][B][3H].[3H][B][3H].[U].[U]
InChIInChI=1S/2C24H28N4O3.2C20H22N4O.2C14H10N2O2.2C10H20N2O2.2BH2.2ClH.2U/c1-24(2,3)31-23(30)27-14-12-19(13-15-27)25-22(29)17-8-10-20(11-9-17)28-16-18-6-4-5-7-21(18)26-28;1-24(2,3)31-23(30)27-14-12-19(13-15-27)26-22(29)17-8-10-20(11-9-17)28-21-7-5-4-6-18(21)16-25-28;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-14-16-4-2-3-5-19(16)22-24;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-19-5-3-2-4-16(19)14-22-24;17-14(18)10-5-7-12(8-6-10)16-9-11-3-1-2-4-13(11)15-16;17-14(18)10-5-7-12(8-6-10)16-13-4-2-1-3-11(13)9-15-16;2*1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;;;;;/h4-11,16,19H,12-15H2,1-3H3,(H,25,29);4-11,16,19H,12-15H2,1-3H3,(H,26,29);2*2-9,14,17,21H,10-13H2,1H3;2*1-9H,(H,17,18);2*8H,4-7,11H2,1-3H3;2*1H2;2*1H;;/i;;;;;;;;2*1T2;;;;
InChIKeyCZVFHUYKFCPJLU-IMISOGHGSA-N
MW2969.60 g/mol
LogP21.16
Rot. Bonds16

About CID 158490958

CID 158490958 (PubChem CID 158490958) has the molecular formula C136H166B2Cl2N24O16U2 and a molecular weight of 2969.60 g/mol.

Molecular Properties

Compound NameCID 158490958
PubChem CID158490958
Molecular FormulaC136H166B2Cl2N24O16U2
Molecular Weight2969.60 g/mol
Exact Mass2967.38
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cc4ccccc4n3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3ncc4ccccc43)cc2)CC1.CN(C(=O)c1ccc(-n2cc3ccccc3n2)cc1)C1CCNCC1.CN(C(=O)c1ccc(-n2ncc3ccccc32)cc1)C1CCNCC1.Cl.Cl.O=C(O)c1ccc(-n2cc3ccccc3n2)cc1.O=C(O)c1ccc(-n2ncc3ccccc32)cc1.[3H][B][3H].[3H][B][3H].[U].[U]
InChIInChI=1S/2C24H28N4O3.2C20H22N4O.2C14H10N2O2.2C10H20N2O2.2BH2.2ClH.2U/c1-24(2,3)31-23(30)27-14-12-19(13-15-27)25-22(29)17-8-10-20(11-9-17)28-16-18-6-4-5-7-21(18)26-28;1-24(2,3)31-23(30)27-14-12-19(13-15-27)26-22(29)17-8-10-20(11-9-17)28-21-7-5-4-6-18(21)16-25-28;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-14-16-4-2-3-5-19(16)22-24;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-19-5-3-2-4-16(19)14-22-24;17-14(18)10-5-7-12(8-6-10)16-9-11-3-1-2-4-13(11)15-16;17-14(18)10-5-7-12(8-6-10)16-13-4-2-1-3-11(13)9-15-16;2*1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;;;;;/h4-11,16,19H,12-15H2,1-3H3,(H,25,29);4-11,16,19H,12-15H2,1-3H3,(H,26,29);2*2-9,14,17,21H,10-13H2,1H3;2*1-9H,(H,17,18);2*8H,4-7,11H2,1-3H3;2*1H2;2*1H;;/i;;;;;;;;2*1T2;;;;
InChIKeyCZVFHUYKFCPJLU-IMISOGHGSA-N
XLogP21.16
TPSA474.60 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002969.60
LogP ≤ 521.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158490958?
The IUPAC name of CID 158490958 (CID 158490958) is not available.
What is the SMILES notation for CID 158490958?
The canonical SMILES for CID 158490958 is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3cc4ccccc4n3)cc2)CC1.CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(-n3ncc4ccccc43)cc2)CC1.CN(C(=O)c1ccc(-n2cc3ccccc3n2)cc1)C1CCNCC1.CN(C(=O)c1ccc(-n2ncc3ccccc32)cc1)C1CCNCC1.Cl.Cl.O=C(O)c1ccc(-n2cc3ccccc3n2)cc1.O=C(O)c1ccc(-n2ncc3ccccc32)cc1.[3H][B][3H].[3H][B][3H].[U].[U].
What is the InChIKey of CID 158490958?
The InChIKey is CZVFHUYKFCPJLU-IMISOGHGSA-N. The full InChI is InChI=1S/2C24H28N4O3.2C20H22N4O.2C14H10N2O2.2C10H20N2O2.2BH2.2ClH.2U/c1-24(2,3)31-23(30)27-14-12-19(13-15-27)25-22(29)17-8-10-20(11-9-17)28-16-18-6-4-5-7-21(18)26-28;1-24(2,3)31-23(30)27-14-12-19(13-15-27)26-22(29)17-8-10-20(11-9-17)28-21-7-5-4-6-18(21)16-25-28;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-14-16-4-2-3-5-19(16)22-24;1-23(17-10-12-21-13-11-17)20(25)15-6-8-18(9-7-15)24-19-5-3-2-4-16(19)14-22-24;17-14(18)10-5-7-12(8-6-10)16-9-11-3-1-2-4-13(11)15-16;17-14(18)10-5-7-12(8-6-10)16-13-4-2-1-3-11(13)9-15-16;2*1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;;;;;;/h4-11,16,19H,12-15H2,1-3H3,(H,25,29);4-11,16,19H,12-15H2,1-3H3,(H,26,29);2*2-9,14,17,21H,10-13H2,1H3;2*1-9H,(H,17,18);2*8H,4-7,11H2,1-3H3;2*1H2;2*1H;;/i;;;;;;;;2*1T2;;;;.
What are the key properties of CID 158490958?
CID 158490958 has a molecular weight of 2969.60 g/mol, XLogP of 21.16, 16 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158490958 is sourced from PubChem (CID 158490958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).