CID 160585723

C154H158BBr7ClFN27O21P — CID 160585723

IUPAC—
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)C(=O)Cl.CCc1cc(Br)ccc1N.CCc1cc(Br)ccc1[N+](=O)[O-].CN.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(Br)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C29H28N6O2.C22H22N6O2.2C20H17N3O2.C16H21BN2O2.C10H8BrNO2.C10H14N2O.C8H8BrNO2.C8H10BrN.C6H3BrFNO2.C4H5ClO3.CH5N.Br3OP/c1-33-27-17-22(23-18-30-35(20-23)19-21-5-3-2-4-6-21)7-12-26(27)32-28(29(33)36)31-24-8-10-25(11-9-24)34-13-15-37-16-14-34;1-27-20-12-15(16-13-23-24-14-16)2-7-19(20)26-21(22(27)29)25-17-3-5-18(6-4-17)28-8-10-30-11-9-28;2*1-22-18-9-15(7-8-16(18)10-19(24)20(22)25)17-11-21-23(13-17)12-14-5-3-2-4-6-14;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;7-4-1-2-6(9(10)11)5(8)3-4;1-2-8-4(7)3(5)6;1-2;1-5(2,3)4/h2-12,17-18,20H,13-16,19H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,23,24)(H,25,26);2*2-9,11,13H,10,12H2,1H3;5-10,12H,11H2,1-4H3;2-3,5H,4H2,1H3;1-4H,5-8,11H2;3-5H,2H2,1H3;3-5H,2,10H2,1H3;1-3H;2H2,1H3;2H2,1H3;
InChIKeyRCJBVXDREQYJPZ-UHFFFAOYSA-N
MW3378.69 g/mol
LogP28.75
Rot. Bonds26

About CID 160585723

CID 160585723 (PubChem CID 160585723) has the molecular formula C154H158BBr7ClFN27O21P and a molecular weight of 3378.69 g/mol.

Molecular Properties

Compound NameCID 160585723
PubChem CID160585723
Molecular FormulaC154H158BBr7ClFN27O21P
Molecular Weight3378.69 g/mol
Exact Mass3369.59
IUPAC Name—
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)C(=O)Cl.CCc1cc(Br)ccc1N.CCc1cc(Br)ccc1[N+](=O)[O-].CN.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(Br)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C29H28N6O2.C22H22N6O2.2C20H17N3O2.C16H21BN2O2.C10H8BrNO2.C10H14N2O.C8H8BrNO2.C8H10BrN.C6H3BrFNO2.C4H5ClO3.CH5N.Br3OP/c1-33-27-17-22(23-18-30-35(20-23)19-21-5-3-2-4-6-21)7-12-26(27)32-28(29(33)36)31-24-8-10-25(11-9-24)34-13-15-37-16-14-34;1-27-20-12-15(16-13-23-24-14-16)2-7-19(20)26-21(22(27)29)25-17-3-5-18(6-4-17)28-8-10-30-11-9-28;2*1-22-18-9-15(7-8-16(18)10-19(24)20(22)25)17-11-21-23(13-17)12-14-5-3-2-4-6-14;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;7-4-1-2-6(9(10)11)5(8)3-4;1-2-8-4(7)3(5)6;1-2;1-5(2,3)4/h2-12,17-18,20H,13-16,19H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,23,24)(H,25,26);2*2-9,11,13H,10,12H2,1H3;5-10,12H,11H2,1-4H3;2-3,5H,4H2,1H3;1-4H,5-8,11H2;3-5H,2H2,1H3;3-5H,2,10H2,1H3;1-3H;2H2,1H3;2H2,1H3;
InChIKeyRCJBVXDREQYJPZ-UHFFFAOYSA-N
XLogP28.75
TPSA586.59 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds26
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.69
LogP ≤ 528.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160585723?
The IUPAC name of CID 160585723 (CID 160585723) is not available.
What is the SMILES notation for CID 160585723?
The canonical SMILES for CID 160585723 is CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.CCOC(=O)C(=O)Cl.CCc1cc(Br)ccc1N.CCc1cc(Br)ccc1[N+](=O)[O-].CN.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.CN1C(=O)C(=O)Cc2ccc(Br)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cn[nH]c3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3cnn(Cc4ccccc4)c3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.O=[N+]([O-])c1ccc(Br)cc1F.
What is the InChIKey of CID 160585723?
The InChIKey is RCJBVXDREQYJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2.C22H22N6O2.2C20H17N3O2.C16H21BN2O2.C10H8BrNO2.C10H14N2O.C8H8BrNO2.C8H10BrN.C6H3BrFNO2.C4H5ClO3.CH5N.Br3OP/c1-33-27-17-22(23-18-30-35(20-23)19-21-5-3-2-4-6-21)7-12-26(27)32-28(29(33)36)31-24-8-10-25(11-9-24)34-13-15-37-16-14-34;1-27-20-12-15(16-13-23-24-14-16)2-7-19(20)26-21(22(27)29)25-17-3-5-18(6-4-17)28-8-10-30-11-9-28;2*1-22-18-9-15(7-8-16(18)10-19(24)20(22)25)17-11-21-23(13-17)12-14-5-3-2-4-6-14;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-2-6-5-7(9)3-4-8(6)10(11)12;1-2-6-5-7(9)3-4-8(6)10;7-4-1-2-6(9(10)11)5(8)3-4;1-2-8-4(7)3(5)6;1-2;1-5(2,3)4/h2-12,17-18,20H,13-16,19H2,1H3,(H,31,32);2-7,12-14H,8-11H2,1H3,(H,23,24)(H,25,26);2*2-9,11,13H,10,12H2,1H3;5-10,12H,11H2,1-4H3;2-3,5H,4H2,1H3;1-4H,5-8,11H2;3-5H,2H2,1H3;3-5H,2,10H2,1H3;1-3H;2H2,1H3;2H2,1H3;.
What are the key properties of CID 160585723?
CID 160585723 has a molecular weight of 3378.69 g/mol, XLogP of 28.75, 26 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160585723 is sourced from PubChem (CID 160585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).