CID 158313118

C76H54BClN15O31 — CID 158313118

About CID 158313118

CID 158313118 (PubChem CID 158313118) has the molecular formula C76H54BClN15O31 and a molecular weight of 1719.61 g/mol.

Molecular Properties

• Compound Name: CID 158313118
• PubChem CID: 158313118
• Molecular Formula: C76H54BClN15O31
• Molecular Weight: 1719.61 g/mol
• Exact Mass: 1718.29
• IUPAC Name: —
• SMILES: CC[C@@]1(OC(=O)[C@@H](C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(OC(=O)[C@@H](C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([B]OC=O)ccc3nc2-1.Cl
• InChI: InChI=1S/C39H30N8O15.C37H23BN7O16.ClH/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59;1-3-37(25-12-29-32-18(13-41(29)34(47)24(25)14-58-36(37)49)6-17-7-19(38-59-15-46)4-5-26(17)39-32)60-35(48)16(2)61-40-33-22-8-20(42(50)51)10-27(44(54)55)30(22)31-23(33)9-21(43(52)53)11-28(31)45(56)57;/h6-13,17,48H,5,14-16H2,1-4H3;4-12,15-16H,3,13-14H2,1-2H3;1H/t17-,39+;16-,37+;/m11./s1
• InChIKey: ZLNGOYDSJXBTRZ-JQDYOMPDSA-N
• XLogP: 8.81
• TPSA: 613.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.61
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158313118?

The IUPAC name of CID 158313118 (CID 158313118) is not available.

What is the SMILES notation for CID 158313118?

The canonical SMILES for CID 158313118 is CC[C@@]1(OC(=O)[C@@H](C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.CC[C@@]1(OC(=O)[C@@H](C)ON=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([B]OC=O)ccc3nc2-1.Cl.

What is the InChIKey of CID 158313118?

The InChIKey is ZLNGOYDSJXBTRZ-JQDYOMPDSA-N. The full InChI is InChI=1S/C39H30N8O15.C37H23BN7O16.ClH/c1-5-39(26-13-30-34-18(14-43(30)36(49)25(26)16-60-38(39)51)8-21-24(15-42(3)4)31(48)7-6-27(21)40-34)61-37(50)17(2)62-41-35-22-9-19(44(52)53)11-28(46(56)57)32(22)33-23(35)10-20(45(54)55)12-29(33)47(58)59;1-3-37(25-12-29-32-18(13-41(29)34(47)24(25)14-58-36(37)49)6-17-7-19(38-59-15-46)4-5-26(17)39-32)60-35(48)16(2)61-40-33-22-8-20(42(50)51)10-27(44(54)55)30(22)31-23(33)9-21(43(52)53)11-28(31)45(56)57;/h6-13,17,48H,5,14-16H2,1-4H3;4-12,15-16H,3,13-14H2,1-2H3;1H/t17-,39+;16-,37+;/m11./s1.

What are the key properties of CID 158313118?

CID 158313118 has a molecular weight of 1719.61 g/mol, XLogP of 8.81, 23 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158313118 is sourced from PubChem (CID 158313118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).