CID 158726091

C96H131BF3KN7O7S — CID 158726091

IUPAC—
SMILESC=NC(=O)[O-].CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@]32C)C1.O[B]Oc1ccc2ccncc2c1.[K+]
InChIInChI=1S/C31H44N2.C31H42N2.C23H36F3NO3S.C9H7BNO2.C2H3NO2.K/c2*1-29-14-10-25(33(4)5)19-24(29)8-9-28-27(29)12-16-30(2)26(11-15-31(28,30)3)22-7-6-21-13-17-32-20-23(21)18-22;1-20-11-8-16(27(4)5)14-15(20)6-7-18-17(20)9-12-22(3)19(10-13-21(18,22)2)30-31(28,29)23(24,25)26;12-10-13-9-2-1-7-3-4-11-6-8(7)5-9;1-3-2(4)5;/h6-7,13,17-18,20,24-28H,8-12,14-16,19H2,1-5H3;6-7,11,13,17-18,20,24-25,27-28H,8-10,12,14-16,19H2,1-5H3;10,15-18H,6-9,11-14H2,1-5H3;1-6,12H;1H2,(H,4,5);/q;;;;;+1/p-1/t24?,25-,26+,27?,28+,29-,30+,31-;24?,25-,27?,28+,29-,30+,31-;15?,16-,17?,18+,20-,21-,22+;;;/m000.../s1
InChIKeyRTHGBELHVSJCOW-IDKUCQMPSA-M
MW1634.12 g/mol
LogP18.16
Rot. Bonds9

About CID 158726091

CID 158726091 (PubChem CID 158726091) has the molecular formula C96H131BF3KN7O7S and a molecular weight of 1634.12 g/mol.

Molecular Properties

Compound NameCID 158726091
PubChem CID158726091
Molecular FormulaC96H131BF3KN7O7S
Molecular Weight1634.12 g/mol
Exact Mass1632.95
IUPAC Name—
SMILESC=NC(=O)[O-].CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@]32C)C1.O[B]Oc1ccc2ccncc2c1.[K+]
InChIInChI=1S/C31H44N2.C31H42N2.C23H36F3NO3S.C9H7BNO2.C2H3NO2.K/c2*1-29-14-10-25(33(4)5)19-24(29)8-9-28-27(29)12-16-30(2)26(11-15-31(28,30)3)22-7-6-21-13-17-32-20-23(21)18-22;1-20-11-8-16(27(4)5)14-15(20)6-7-18-17(20)9-12-22(3)19(10-13-21(18,22)2)30-31(28,29)23(24,25)26;12-10-13-9-2-1-7-3-4-11-6-8(7)5-9;1-3-2(4)5;/h6-7,13,17-18,20,24-28H,8-12,14-16,19H2,1-5H3;6-7,11,13,17-18,20,24-25,27-28H,8-10,12,14-16,19H2,1-5H3;10,15-18H,6-9,11-14H2,1-5H3;1-6,12H;1H2,(H,4,5);/q;;;;;+1/p-1/t24?,25-,26+,27?,28+,29-,30+,31-;24?,25-,27?,28+,29-,30+,31-;15?,16-,17?,18+,20-,21-,22+;;;/m000.../s1
InChIKeyRTHGBELHVSJCOW-IDKUCQMPSA-M
XLogP18.16
TPSA173.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.12
LogP ≤ 518.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158726091?
The IUPAC name of CID 158726091 (CID 158726091) is not available.
What is the SMILES notation for CID 158726091?
The canonical SMILES for CID 158726091 is C=NC(=O)[O-].CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@]32C)C1.CN(C)[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@]32C)C1.O[B]Oc1ccc2ccncc2c1.[K+].
What is the InChIKey of CID 158726091?
The InChIKey is RTHGBELHVSJCOW-IDKUCQMPSA-M. The full InChI is InChI=1S/C31H44N2.C31H42N2.C23H36F3NO3S.C9H7BNO2.C2H3NO2.K/c2*1-29-14-10-25(33(4)5)19-24(29)8-9-28-27(29)12-16-30(2)26(11-15-31(28,30)3)22-7-6-21-13-17-32-20-23(21)18-22;1-20-11-8-16(27(4)5)14-15(20)6-7-18-17(20)9-12-22(3)19(10-13-21(18,22)2)30-31(28,29)23(24,25)26;12-10-13-9-2-1-7-3-4-11-6-8(7)5-9;1-3-2(4)5;/h6-7,13,17-18,20,24-28H,8-12,14-16,19H2,1-5H3;6-7,11,13,17-18,20,24-25,27-28H,8-10,12,14-16,19H2,1-5H3;10,15-18H,6-9,11-14H2,1-5H3;1-6,12H;1H2,(H,4,5);/q;;;;;+1/p-1/t24?,25-,26+,27?,28+,29-,30+,31-;24?,25-,27?,28+,29-,30+,31-;15?,16-,17?,18+,20-,21-,22+;;;/m000.../s1.
What are the key properties of CID 158726091?
CID 158726091 has a molecular weight of 1634.12 g/mol, XLogP of 18.16, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158726091 is sourced from PubChem (CID 158726091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).