CID 158798647

C73H77BCl4F2N10NaO8 — CID 158798647

About CID 158798647

CID 158798647 (PubChem CID 158798647) has the molecular formula C73H77BCl4F2N10NaO8 and a molecular weight of 1436.09 g/mol.

Molecular Properties

• Compound Name: CID 158798647
• PubChem CID: 158798647
• Molecular Formula: C73H77BCl4F2N10NaO8
• Molecular Weight: 1436.09 g/mol
• Exact Mass: 1433.46
• IUPAC Name: —
• SMILES: C.C.CC(=O)OOC(C)=O.Nc1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@@H]1c3nc4cc(N5CCCCC5)ccc4n3CC[C@@H]1N2CC1CC1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C35H34Cl2FN5O.C30H26Cl2FN5O.C4H6O4.C2H3BO2.2CH4.Na/c36-21-9-11-24-26(17-21)40-34(44)35(24)31(23-5-4-6-25(37)32(23)38)30-29(43(35)19-20-7-8-20)13-16-42-28-12-10-22(18-27(28)39-33(30)42)41-14-2-1-3-15-41;31-16-6-8-19-21(12-16)36-29(39)30(19)26(18-2-1-3-20(32)27(18)33)25-24(38(30)14-15-4-5-15)10-11-37-23-9-7-17(34)13-22(23)35-28(25)37;1-3(5)7-8-4(2)6;1-2(4)5-3;;;/h4-6,9-12,17-18,20,29-31H,1-3,7-8,13-16,19H2,(H,40,44);1-3,6-9,12-13,15,24-26H,4-5,10-11,14,34H2,(H,36,39);1-2H3;1H3;2*1H4;/q;;;-1;;;+1/t29-,30+,31-,35+;24-,25+,26-,30+;;;;;/m00...../s1
• InChIKey: RNNRYCHITKRFOM-PJWLFBMDSA-N
• XLogP: 11.90
• TPSA: 208.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.09
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158798647?

The IUPAC name of CID 158798647 (CID 158798647) is not available.

What is the SMILES notation for CID 158798647?

The canonical SMILES for CID 158798647 is C.C.CC(=O)OOC(C)=O.Nc1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.O=C1Nc2cc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)[C@@H]1c3nc4cc(N5CCCCC5)ccc4n3CC[C@@H]1N2CC1CC1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 158798647?

The InChIKey is RNNRYCHITKRFOM-PJWLFBMDSA-N. The full InChI is InChI=1S/C35H34Cl2FN5O.C30H26Cl2FN5O.C4H6O4.C2H3BO2.2CH4.Na/c36-21-9-11-24-26(17-21)40-34(44)35(24)31(23-5-4-6-25(37)32(23)38)30-29(43(35)19-20-7-8-20)13-16-42-28-12-10-22(18-27(28)39-33(30)42)41-14-2-1-3-15-41;31-16-6-8-19-21(12-16)36-29(39)30(19)26(18-2-1-3-20(32)27(18)33)25-24(38(30)14-15-4-5-15)10-11-37-23-9-7-17(34)13-22(23)35-28(25)37;1-3(5)7-8-4(2)6;1-2(4)5-3;;;/h4-6,9-12,17-18,20,29-31H,1-3,7-8,13-16,19H2,(H,40,44);1-3,6-9,12-13,15,24-26H,4-5,10-11,14,34H2,(H,36,39);1-2H3;1H3;2*1H4;/q;;;-1;;;+1/t29-,30+,31-,35+;24-,25+,26-,30+;;;;;/m00...../s1.

What are the key properties of CID 158798647?

CID 158798647 has a molecular weight of 1436.09 g/mol, XLogP of 11.90, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158798647 is sourced from PubChem (CID 158798647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).