CID 160772589

C151H164B2BrCl10FN10NaO17 — CID 160772589

IUPAC—

SMILESCC/C=C(\CC)B1Oc2ccccc2O1.CC/C=C(\CC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(=O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CO.CO.Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1.[2H]CF.[B].[H-].[Na+]

InChIInChI=1S/C30H32Cl2N2O2.C28H30Cl2N2O3.C27H28Cl2N2O3.C27H26Cl2N2O3.C24H21BrCl2N2O2.C12H15BO2.CH3F.2CH4O.B.Na.H/c1-5-10-22(6-2)24-16-26(31)23-13-14-34(30(35)27(23)28(24)32)17-25-19(3)15-20(4)33-29(25)36-18-21-11-8-7-9-12-21;1-5-24(34-4)21-14-23(29)20-11-12-32(28(33)25(20)26(21)30)15-22-17(2)13-18(3)31-27(22)35-16-19-9-7-6-8-10-19;2*1-4-23(32)20-13-22(28)19-10-11-31(27(33)24(19)25(20)29)14-21-16(2)12-17(3)30-26(21)34-15-18-8-6-5-7-9-18;1-14-10-15(2)28-23(31-13-16-6-4-3-5-7-16)18(14)12-29-9-8-17-20(26)11-19(25)22(27)21(17)24(29)30;1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13;3*1-2;;;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;6-10,13-14,24H,5,11-12,15-16H2,1-4H3;5-9,12-13,23,32H,4,10-11,14-15H2,1-3H3;5-9,12-13H,4,10-11,14-15H2,1-3H3;3-7,10-11H,8-9,12-13H2,1-2H3;5-9H,3-4H2,1-2H3;1H3;2*2H,1H3;;;/q;;;;;;;;;;+1;-1/b22-10+;;;;;10-7+;;;;;;/i;;;;;;1D;;;;;

InChIKeyRLDOQQVOSLDFKB-IGJODFCYSA-N

MW2890.08 g/mol

LogP33.78

Rot. Bonds38

About CID 160772589

CID 160772589 (PubChem CID 160772589) has the molecular formula C151H164B2BrCl10FN10NaO17 and a molecular weight of 2890.08 g/mol.

Molecular Properties

Compound Name	CID 160772589
PubChem CID	160772589
Molecular Formula	C151H164B2BrCl10FN10NaO17
Molecular Weight	2890.08 g/mol
Exact Mass	2882.85
IUPAC Name	—
SMILES	CC/C=C(\CC)B1Oc2ccccc2O1.CC/C=C(\CC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(=O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CO.CO.Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1.[2H]CF.[B].[H-].[Na+]
InChI	InChI=1S/C30H32Cl2N2O2.C28H30Cl2N2O3.C27H28Cl2N2O3.C27H26Cl2N2O3.C24H21BrCl2N2O2.C12H15BO2.CH3F.2CH4O.B.Na.H/c1-5-10-22(6-2)24-16-26(31)23-13-14-34(30(35)27(23)28(24)32)17-25-19(3)15-20(4)33-29(25)36-18-21-11-8-7-9-12-21;1-5-24(34-4)21-14-23(29)20-11-12-32(28(33)25(20)26(21)30)15-22-17(2)13-18(3)31-27(22)35-16-19-9-7-6-8-10-19;21-4-23(32)20-13-22(28)19-10-11-31(27(33)24(19)25(20)29)14-21-16(2)12-17(3)30-26(21)34-15-18-8-6-5-7-9-18;1-14-10-15(2)28-23(31-13-16-6-4-3-5-7-16)18(14)12-29-9-8-17-20(26)11-19(25)22(27)21(17)24(29)30;1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13;31-2;;;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;6-10,13-14,24H,5,11-12,15-16H2,1-4H3;5-9,12-13,23,32H,4,10-11,14-15H2,1-3H3;5-9,12-13H,4,10-11,14-15H2,1-3H3;3-7,10-11H,8-9,12-13H2,1-2H3;5-9H,3-4H2,1-2H3;1H3;2*2H,1H3;;;/q;;;;;;;;;;+1;-1/b22-10+;;;;;10-7+;;;;;;/i;;;;;;1D;;;;;
InChIKey	RLDOQQVOSLDFKB-IGJODFCYSA-N
XLogP	33.78
TPSA	317.60 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	38
Heavy Atoms	193
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2890.08
LogP ≤ 5	33.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160772589?

The IUPAC name of CID 160772589 (CID 160772589) is not available.

What is the SMILES notation for CID 160772589?

The canonical SMILES for CID 160772589 is CC/C=C(\CC)B1Oc2ccccc2O1.CC/C=C(\CC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(=O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CCC(OC)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)nc1OCc1ccccc1)CC2.CO.CO.Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1.[2H]CF.[B].[H-].[Na+].

What is the InChIKey of CID 160772589?

The InChIKey is RLDOQQVOSLDFKB-IGJODFCYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2.C28H30Cl2N2O3.C27H28Cl2N2O3.C27H26Cl2N2O3.C24H21BrCl2N2O2.C12H15BO2.CH3F.2CH4O.B.Na.H/c1-5-10-22(6-2)24-16-26(31)23-13-14-34(30(35)27(23)28(24)32)17-25-19(3)15-20(4)33-29(25)36-18-21-11-8-7-9-12-21;1-5-24(34-4)21-14-23(29)20-11-12-32(28(33)25(20)26(21)30)15-22-17(2)13-18(3)31-27(22)35-16-19-9-7-6-8-10-19;2*1-4-23(32)20-13-22(28)19-10-11-31(27(33)24(19)25(20)29)14-21-16(2)12-17(3)30-26(21)34-15-18-8-6-5-7-9-18;1-14-10-15(2)28-23(31-13-16-6-4-3-5-7-16)18(14)12-29-9-8-17-20(26)11-19(25)22(27)21(17)24(29)30;1-3-7-10(4-2)13-14-11-8-5-6-9-12(11)15-13;3*1-2;;;/h7-12,15-16H,5-6,13-14,17-18H2,1-4H3;6-10,13-14,24H,5,11-12,15-16H2,1-4H3;5-9,12-13,23,32H,4,10-11,14-15H2,1-3H3;5-9,12-13H,4,10-11,14-15H2,1-3H3;3-7,10-11H,8-9,12-13H2,1-2H3;5-9H,3-4H2,1-2H3;1H3;2*2H,1H3;;;/q;;;;;;;;;;+1;-1/b22-10+;;;;;10-7+;;;;;;/i;;;;;;1D;;;;;.

What are the key properties of CID 160772589?

CID 160772589 has a molecular weight of 2890.08 g/mol, XLogP of 33.78, 38 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160772589 is sourced from PubChem (CID 160772589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).