CID 157469988

C80H92BCl8F18N6O20 — CID 157469988

IUPAC—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccc(OC)cc4)[C@@H]1OC(C)=O)[C@@H]32.COc1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.Cc1ccc(O)cc1.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B]
InChIInChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O.C3Cl6O3.B.9F2/c1-6-30-14-7-16-35-17-15-31(26(30)35)24-13-12-23(40-5)18-25(24)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-22-10-8-21(39-4)9-11-22;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-2-4-7(5-3-6)12-8(9)10;1-6-2-4-7(8)5-3-6;4-2(5,6)11-1(10)12-3(7,8)9;;9*1-2/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1
InChIKeyUORNTKDHYBILNI-AOOAIZGESA-N
MW2094.04 g/mol
LogP21.67
Rot. Bonds14

About CID 157469988

CID 157469988 (PubChem CID 157469988) has the molecular formula C80H92BCl8F18N6O20 and a molecular weight of 2094.04 g/mol.

Molecular Properties

Compound NameCID 157469988
PubChem CID157469988
Molecular FormulaC80H92BCl8F18N6O20
Molecular Weight2094.04 g/mol
Exact Mass2089.37
IUPAC Name—
SMILESCC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccc(OC)cc4)[C@@H]1OC(C)=O)[C@@H]32.COc1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.Cc1ccc(O)cc1.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B]
InChIInChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O.C3Cl6O3.B.9F2/c1-6-30-14-7-16-35-17-15-31(26(30)35)24-13-12-23(40-5)18-25(24)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-22-10-8-21(39-4)9-11-22;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-2-4-7(5-3-6)12-8(9)10;1-6-2-4-7(8)5-3-6;4-2(5,6)11-1(10)12-3(7,8)9;;9*1-2/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1
InChIKeyUORNTKDHYBILNI-AOOAIZGESA-N
XLogP21.67
TPSA318.81 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002094.04
LogP ≤ 521.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157469988?
The IUPAC name of CID 157469988 (CID 157469988) is not available.
What is the SMILES notation for CID 157469988?
The canonical SMILES for CID 157469988 is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)Oc4ccc(OC)cc4)[C@@H]1OC(C)=O)[C@@H]32.COc1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.Cc1ccc(O)cc1.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.[B].
What is the InChIKey of CID 157469988?
The InChIKey is UORNTKDHYBILNI-AOOAIZGESA-N. The full InChI is InChI=1S/C32H39N3O7.C22H31N3O3.2C8H7ClO3.C7H8O.C3Cl6O3.B.9F2/c1-6-30-14-7-16-35-17-15-31(26(30)35)24-13-12-23(40-5)18-25(24)34(3)27(31)32(38,28(30)41-20(2)36)19-33-29(37)42-22-10-8-21(39-4)9-11-22;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*1-11-6-2-4-7(5-3-6)12-8(9)10;1-6-2-4-7(8)5-3-6;4-2(5,6)11-1(10)12-3(7,8)9;;9*1-2/h7-14,18,26-28,38H,6,15-17,19H2,1-5H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*2-5H,1H3;2-5,8H,1H3;;;;;;;;;;;/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;/m00............../s1.
What are the key properties of CID 157469988?
CID 157469988 has a molecular weight of 2094.04 g/mol, XLogP of 21.67, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157469988 is sourced from PubChem (CID 157469988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).