CID 158688734

C102H100B50F4N20O10 — CID 158688734

About CID 158688734

CID 158688734 (PubChem CID 158688734) has the molecular formula C102H100B50F4N20O10 and a molecular weight of 2382.64 g/mol.

Molecular Properties

• Compound Name: CID 158688734
• PubChem CID: 158688734
• Molecular Formula: C102H100B50F4N20O10
• Molecular Weight: 2382.64 g/mol
• Exact Mass: 2391.25
• IUPAC Name: —
• SMILES: CCN1CC(C)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.CCN1CC(CO)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.COc1cc(/C=C2\N=C3N(C)CC(C)(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\N=C3N(C)CC(CO)(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C26H26FN5O3.C26H26FN5O2.C25H24FN5O3.C25H24FN5O2.B14.B13.B12.B11/c1-4-30-14-26(15-33,19-6-8-20(27)9-7-19)32-24(34)21(29-25(30)32)11-18-5-10-22(23(12-18)35-3)31-13-17(2)28-16-31;1-5-30-15-26(3,19-7-9-20(27)10-8-19)32-24(33)21(29-25(30)32)12-18-6-11-22(23(13-18)34-4)31-14-17(2)28-16-31;1-16-12-30(15-27-16)21-9-4-17(11-22(21)34-3)10-20-23(33)31-24(28-20)29(2)13-25(31,14-32)18-5-7-19(26)8-6-18;1-16-13-30(15-27-16)21-10-5-17(12-22(21)33-4)11-20-23(32)31-24(28-20)29(3)14-25(31,2)18-6-8-19(26)9-7-18;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7;1-8(2)11(7)12(9(3)4)10(5)6;1-7-10(6)11(8(2)3)9(4)5/h5-13,16,33H,4,14-15H2,1-3H3;6-14,16H,5,15H2,1-4H3;4-12,15,32H,13-14H2,1-3H3;5-13,15H,14H2,1-4H3;;;;/b21-11-;21-12-;20-10-;20-11-
• InChIKey: AUMHVUAIYGFAIR-CNMNWIALSA-N
• XLogP: -5.40
• TPSA: 292.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2382.64
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158688734?

The IUPAC name of CID 158688734 (CID 158688734) is not available.

What is the SMILES notation for CID 158688734?

The canonical SMILES for CID 158688734 is CCN1CC(C)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.CCN1CC(CO)(c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12.COc1cc(/C=C2\N=C3N(C)CC(C)(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.COc1cc(/C=C2\N=C3N(C)CC(CO)(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B]B([B])B([B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 158688734?

The InChIKey is AUMHVUAIYGFAIR-CNMNWIALSA-N. The full InChI is InChI=1S/C26H26FN5O3.C26H26FN5O2.C25H24FN5O3.C25H24FN5O2.B14.B13.B12.B11/c1-4-30-14-26(15-33,19-6-8-20(27)9-7-19)32-24(34)21(29-25(30)32)11-18-5-10-22(23(12-18)35-3)31-13-17(2)28-16-31;1-5-30-15-26(3,19-7-9-20(27)10-8-19)32-24(33)21(29-25(30)32)12-18-6-11-22(23(13-18)34-4)31-14-17(2)28-16-31;1-16-12-30(15-27-16)21-9-4-17(11-22(21)34-3)10-20-23(33)31-24(28-20)29(2)13-25(31,14-32)18-5-7-19(26)8-6-18;1-16-13-30(15-27-16)21-10-5-17(12-22(21)33-4)11-20-23(32)31-24(28-20)29(3)14-25(31,2)18-6-8-19(26)9-7-18;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7;1-8(2)11(7)12(9(3)4)10(5)6;1-7-10(6)11(8(2)3)9(4)5/h5-13,16,33H,4,14-15H2,1-3H3;6-14,16H,5,15H2,1-4H3;4-12,15,32H,13-14H2,1-3H3;5-13,15H,14H2,1-4H3;;;;/b21-11-;21-12-;20-10-;20-11-;;;;.

What are the key properties of CID 158688734?

CID 158688734 has a molecular weight of 2382.64 g/mol, XLogP of -5.40, 38 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158688734 is sourced from PubChem (CID 158688734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).