CID 158791590

C80H85BCl2F7I3N11O10 — CID 158791590

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(Cl)c3o2)C(C)(C)C1.I.II.[2H][2H].[B].[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4(C)C)oc23)CC(F)(F)C1.[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CC[NH2+]CC4(C)C)oc23)CC(F)(F)C1.[Cl-]
InChIInChI=1S/C30H31F3N4O4.C25H27ClFN3O4.C25H23F3N4O2.B.ClH.I2.HI.H2/c1-27(2,3)41-26(39)36-11-12-37(28(4,5)17-36)25(38)23-14-22-24(40-23)20(29(34-6)15-30(32,33)16-29)13-21(35-22)18-7-9-19(31)10-8-18;1-24(2,3)34-23(32)29-10-11-30(25(4,5)14-29)22(31)20-13-19-21(33-20)17(26)12-18(28-19)15-6-8-16(27)9-7-15;1-23(2)14-30-8-9-32(23)22(33)20-11-19-21(34-20)17(24(29-3)12-25(27,28)13-24)10-18(31-19)15-4-6-16(26)7-5-15;;;1-2;;/h7-10,13-14H,11-12,15-17H2,1-5H3;6-9,12-13H,10-11,14H2,1-5H3;4-7,10-11,30H,8-9,12-14H2,1-2H3;;1H;;2*1H/i;;;;;;;1+1D
InChIKeyIPQQYWLRYRJHPQ-FNASUAHHSA-N
MW1958.06 g/mol
LogP15.64
Rot. Bonds8

About CID 158791590

CID 158791590 (PubChem CID 158791590) has the molecular formula C80H85BCl2F7I3N11O10 and a molecular weight of 1958.06 g/mol.

Molecular Properties

Compound NameCID 158791590
PubChem CID158791590
Molecular FormulaC80H85BCl2F7I3N11O10
Molecular Weight1958.06 g/mol
Exact Mass1956.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(Cl)c3o2)C(C)(C)C1.I.II.[2H][2H].[B].[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4(C)C)oc23)CC(F)(F)C1.[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CC[NH2+]CC4(C)C)oc23)CC(F)(F)C1.[Cl-]
InChIInChI=1S/C30H31F3N4O4.C25H27ClFN3O4.C25H23F3N4O2.B.ClH.I2.HI.H2/c1-27(2,3)41-26(39)36-11-12-37(28(4,5)17-36)25(38)23-14-22-24(40-23)20(29(34-6)15-30(32,33)16-29)13-21(35-22)18-7-9-19(31)10-8-18;1-24(2,3)34-23(32)29-10-11-30(25(4,5)14-29)22(31)20-13-19-21(33-20)17(26)12-18(28-19)15-6-8-16(27)9-7-15;1-23(2)14-30-8-9-32(23)22(33)20-11-19-21(34-20)17(24(29-3)12-25(27,28)13-24)10-18(31-19)15-4-6-16(26)7-5-15;;;1-2;;/h7-10,13-14H,11-12,15-17H2,1-5H3;6-9,12-13H,10-11,14H2,1-5H3;4-7,10-11,30H,8-9,12-14H2,1-2H3;;1H;;2*1H/i;;;;;;;1+1D
InChIKeyIPQQYWLRYRJHPQ-FNASUAHHSA-N
XLogP15.64
TPSA223.43 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.06
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158791590?
The IUPAC name of CID 158791590 (CID 158791590) is not available.
What is the SMILES notation for CID 158791590?
The canonical SMILES for CID 158791590 is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(Cl)c3o2)C(C)(C)C1.I.II.[2H][2H].[B].[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4(C)C)oc23)CC(F)(F)C1.[C-]#[N+]C1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CC[NH2+]CC4(C)C)oc23)CC(F)(F)C1.[Cl-].
What is the InChIKey of CID 158791590?
The InChIKey is IPQQYWLRYRJHPQ-FNASUAHHSA-N. The full InChI is InChI=1S/C30H31F3N4O4.C25H27ClFN3O4.C25H23F3N4O2.B.ClH.I2.HI.H2/c1-27(2,3)41-26(39)36-11-12-37(28(4,5)17-36)25(38)23-14-22-24(40-23)20(29(34-6)15-30(32,33)16-29)13-21(35-22)18-7-9-19(31)10-8-18;1-24(2,3)34-23(32)29-10-11-30(25(4,5)14-29)22(31)20-13-19-21(33-20)17(26)12-18(28-19)15-6-8-16(27)9-7-15;1-23(2)14-30-8-9-32(23)22(33)20-11-19-21(34-20)17(24(29-3)12-25(27,28)13-24)10-18(31-19)15-4-6-16(26)7-5-15;;;1-2;;/h7-10,13-14H,11-12,15-17H2,1-5H3;6-9,12-13H,10-11,14H2,1-5H3;4-7,10-11,30H,8-9,12-14H2,1-2H3;;1H;;2*1H/i;;;;;;;1+1D.
What are the key properties of CID 158791590?
CID 158791590 has a molecular weight of 1958.06 g/mol, XLogP of 15.64, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158791590 is sourced from PubChem (CID 158791590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).