CID 159360590

C60H69BF6N14NaO7 — CID 159360590

IUPAC—
SMILESCC(=O)OOC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1.O=CCC(F)(F)F.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H30F3N7.C24H27N7.C4H6O4.C3H3F3O.C2H3BO2.Na/c1-17-2-5-19(6-3-17)37-23-15-31-11-8-20(23)21-14-32-26(35-25(21)37)34-24-7-4-18-16-36(12-9-22(18)33-24)13-10-27(28,29)30;1-15-2-5-17(6-3-15)31-21-14-26-10-8-18(21)19-13-27-24(30-23(19)31)29-22-7-4-16-12-25-11-9-20(16)28-22;1-3(5)7-8-4(2)6;4-3(5,6)1-2-7;1-2(4)5-3;/h4,7-8,11,14-15,17,19H,2-3,5-6,9-10,12-13,16H2,1H3,(H,32,33,34,35);4,7-8,10,13-15,17,25H,2-3,5-6,9,11-12H2,1H3,(H,27,28,29,30);1-2H3;2H,1H2;1H3;/q;;;;-1;+1
InChIKeyPHTDMENMKPBWRW-UHFFFAOYSA-N
MW1246.09 g/mol
LogP8.50
Rot. Bonds9

About CID 159360590

CID 159360590 (PubChem CID 159360590) has the molecular formula C60H69BF6N14NaO7 and a molecular weight of 1246.09 g/mol.

Molecular Properties

Compound NameCID 159360590
PubChem CID159360590
Molecular FormulaC60H69BF6N14NaO7
Molecular Weight1246.09 g/mol
Exact Mass1245.54
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1.O=CCC(F)(F)F.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C27H30F3N7.C24H27N7.C4H6O4.C3H3F3O.C2H3BO2.Na/c1-17-2-5-19(6-3-17)37-23-15-31-11-8-20(23)21-14-32-26(35-25(21)37)34-24-7-4-18-16-36(12-9-22(18)33-24)13-10-27(28,29)30;1-15-2-5-17(6-3-15)31-21-14-26-10-8-18(21)19-13-27-24(30-23(19)31)29-22-7-4-16-12-25-11-9-20(16)28-22;1-3(5)7-8-4(2)6;4-3(5,6)1-2-7;1-2(4)5-3;/h4,7-8,11,14-15,17,19H,2-3,5-6,9-10,12-13,16H2,1H3,(H,32,33,34,35);4,7-8,10,13-15,17,25H,2-3,5-6,9,11-12H2,1H3,(H,27,28,29,30);1-2H3;2H,1H2;1H3;/q;;;;-1;+1
InChIKeyPHTDMENMKPBWRW-UHFFFAOYSA-N
XLogP8.50
TPSA248.28 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.09
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159360590?
The IUPAC name of CID 159360590 (CID 159360590) is not available.
What is the SMILES notation for CID 159360590?
The canonical SMILES for CID 159360590 is CC(=O)OOC(C)=O.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1.O=CCC(F)(F)F.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159360590?
The InChIKey is PHTDMENMKPBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7.C24H27N7.C4H6O4.C3H3F3O.C2H3BO2.Na/c1-17-2-5-19(6-3-17)37-23-15-31-11-8-20(23)21-14-32-26(35-25(21)37)34-24-7-4-18-16-36(12-9-22(18)33-24)13-10-27(28,29)30;1-15-2-5-17(6-3-15)31-21-14-26-10-8-18(21)19-13-27-24(30-23(19)31)29-22-7-4-16-12-25-11-9-20(16)28-22;1-3(5)7-8-4(2)6;4-3(5,6)1-2-7;1-2(4)5-3;/h4,7-8,11,14-15,17,19H,2-3,5-6,9-10,12-13,16H2,1H3,(H,32,33,34,35);4,7-8,10,13-15,17,25H,2-3,5-6,9,11-12H2,1H3,(H,27,28,29,30);1-2H3;2H,1H2;1H3;/q;;;;-1;+1.
What are the key properties of CID 159360590?
CID 159360590 has a molecular weight of 1246.09 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159360590 is sourced from PubChem (CID 159360590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).