CID 157081618

C172H188B2BrCl12FN12NaO20 — CID 157081618

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)[nH]c1=O)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.C21H24Cl2N2O3.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;1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26;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;8-9,17H,5-7,10H2,1-4H3,(H,24,26);5-9H,3-4H2,1-2H3;1H3;2*2H,1H3;;;/q;;;;;;;;;;;+1;-1/b22-10+;;;;;;10-7+;;;;;;/i;;;;;;;1D;;;;;
InChIKeyWZARQALNBTVDNR-KVPNBIESSA-N
MW3313.42 g/mol
LogP38.38
Rot. Bonds43

About CID 157081618

CID 157081618 (PubChem CID 157081618) has the molecular formula C172H188B2BrCl12FN12NaO20 and a molecular weight of 3313.42 g/mol.

Molecular Properties

Compound NameCID 157081618
PubChem CID157081618
Molecular FormulaC172H188B2BrCl12FN12NaO20
Molecular Weight3313.42 g/mol
Exact Mass3304.96
IUPAC Name—
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)[nH]c1=O)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.C21H24Cl2N2O3.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;1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26;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;8-9,17H,5-7,10H2,1-4H3,(H,24,26);5-9H,3-4H2,1-2H3;1H3;2*2H,1H3;;;/q;;;;;;;;;;;+1;-1/b22-10+;;;;;;10-7+;;;;;;/i;;;;;;;1D;;;;;
InChIKeyWZARQALNBTVDNR-KVPNBIESSA-N
XLogP38.38
TPSA380.00 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003313.42
LogP ≤ 538.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157081618?
The IUPAC name of CID 157081618 (CID 157081618) is not available.
What is the SMILES notation for CID 157081618?
The canonical SMILES for CID 157081618 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)[nH]c1=O)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 157081618?
The InChIKey is WZARQALNBTVDNR-KVPNBIESSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2.C28H30Cl2N2O3.C27H28Cl2N2O3.C27H26Cl2N2O3.C24H21BrCl2N2O2.C21H24Cl2N2O3.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;1-5-17(28-4)14-9-16(22)13-6-7-25(21(27)18(13)19(14)23)10-15-11(2)8-12(3)24-20(15)26;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;8-9,17H,5-7,10H2,1-4H3,(H,24,26);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 157081618?
CID 157081618 has a molecular weight of 3313.42 g/mol, XLogP of 38.38, 43 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157081618 is sourced from PubChem (CID 157081618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).