CID 167659533

C151H185BCl7N29NaO17 — CID 167659533

IUPAC—
SMILESC=CC(=O)Cl.CC(=O)OOC(C)=O.CN1CCC[C@H]1CO.Cc1cccc(C=O)c1C.Cc1cccc(CN2Cc3nc(Cl)nc(Cl)c3C2)c1C.Cl.Clc1nc(Cl)c2c(n1)CNC2.[B-]OC(C)=O.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C35H43N7O3.C29H31ClN6O2.C28H38N6O.C15H15Cl2N3.C14H17N3O2.C9H10O.C6H5Cl2N3.C6H13NO.C4H6O4.C3H3ClO.C2H3BO2.ClH.Na/c1-25-10-8-13-28(26(25)2)19-40-21-31-32(22-40)37-34(44-24-29-14-9-15-39(29)4)38-33(31)41-16-17-42(30(20-41)18-36-3)35(43)45-23-27-11-6-5-7-12-27;1-20-8-7-11-23(21(20)2)15-34-17-25-26(18-34)32-28(30)33-27(25)35-12-13-36(24(16-35)14-31-3)29(37)38-19-22-9-5-4-6-10-22;1-20-8-5-10-23(21(20)2)16-33-17-25-26(18-33)30-28(35-19-24-11-7-12-32(24)4)31-27(25)34-13-6-9-22(15-34)14-29-3;1-9-4-3-5-11(10(9)2)6-20-7-12-13(8-20)18-15(17)19-14(12)16;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;1-7-4-3-5-9(6-10)8(7)2;7-5-3-1-9-2-4(3)10-6(8)11-5;1-7-4-2-3-6(7)5-8;1-3(5)7-8-4(2)6;1-2-3(4)5;1-2(4)5-3;;/h5-8,10-13,29-30H,9,14-24H2,1-2,4H3;4-11,24H,12-19H2,1-2H3;5,8,10,22,24H,6-7,9,11-19H2,1-2,4H3;3-5H,6-8H2,1-2H3;2-6,13,16H,7-11H2;3-6H,1-2H3;9H,1-2H2;6,8H,2-5H2,1H3;1-2H3;2H,1H2;1H3;1H;/q;;;;;;;;;;-1;;+1/t29-,30-;24-;22-,24-;;13-;;;6-;;;;;/m000.0..0...../s1
InChIKeyDQHOMULAEVHIIG-YRXVFXJOSA-N
MW2960.30 g/mol
LogP21.09
Rot. Bonds30

About CID 167659533

CID 167659533 (PubChem CID 167659533) has the molecular formula C151H185BCl7N29NaO17 and a molecular weight of 2960.30 g/mol.

Molecular Properties

Compound NameCID 167659533
PubChem CID167659533
Molecular FormulaC151H185BCl7N29NaO17
Molecular Weight2960.30 g/mol
Exact Mass2955.23
IUPAC Name—
SMILESC=CC(=O)Cl.CC(=O)OOC(C)=O.CN1CCC[C@H]1CO.Cc1cccc(C=O)c1C.Cc1cccc(CN2Cc3nc(Cl)nc(Cl)c3C2)c1C.Cl.Clc1nc(Cl)c2c(n1)CNC2.[B-]OC(C)=O.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.[Na+]
InChIInChI=1S/C35H43N7O3.C29H31ClN6O2.C28H38N6O.C15H15Cl2N3.C14H17N3O2.C9H10O.C6H5Cl2N3.C6H13NO.C4H6O4.C3H3ClO.C2H3BO2.ClH.Na/c1-25-10-8-13-28(26(25)2)19-40-21-31-32(22-40)37-34(44-24-29-14-9-15-39(29)4)38-33(31)41-16-17-42(30(20-41)18-36-3)35(43)45-23-27-11-6-5-7-12-27;1-20-8-7-11-23(21(20)2)15-34-17-25-26(18-34)32-28(30)33-27(25)35-12-13-36(24(16-35)14-31-3)29(37)38-19-22-9-5-4-6-10-22;1-20-8-5-10-23(21(20)2)16-33-17-25-26(18-33)30-28(35-19-24-11-7-12-32(24)4)31-27(25)34-13-6-9-22(15-34)14-29-3;1-9-4-3-5-11(10(9)2)6-20-7-12-13(8-20)18-15(17)19-14(12)16;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;1-7-4-3-5-9(6-10)8(7)2;7-5-3-1-9-2-4(3)10-6(8)11-5;1-7-4-2-3-6(7)5-8;1-3(5)7-8-4(2)6;1-2-3(4)5;1-2(4)5-3;;/h5-8,10-13,29-30H,9,14-24H2,1-2,4H3;4-11,24H,12-19H2,1-2H3;5,8,10,22,24H,6-7,9,11-19H2,1-2,4H3;3-5H,6-8H2,1-2H3;2-6,13,16H,7-11H2;3-6H,1-2H3;9H,1-2H2;6,8H,2-5H2,1H3;1-2H3;2H,1H2;1H3;1H;/q;;;;;;;;;;-1;;+1/t29-,30-;24-;22-,24-;;13-;;;6-;;;;;/m000.0..0...../s1
InChIKeyDQHOMULAEVHIIG-YRXVFXJOSA-N
XLogP21.09
TPSA443.15 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002960.30
LogP ≤ 521.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167659533?
The IUPAC name of CID 167659533 (CID 167659533) is not available.
What is the SMILES notation for CID 167659533?
The canonical SMILES for CID 167659533 is C=CC(=O)Cl.CC(=O)OOC(C)=O.CN1CCC[C@H]1CO.Cc1cccc(C=O)c1C.Cc1cccc(CN2Cc3nc(Cl)nc(Cl)c3C2)c1C.Cl.Clc1nc(Cl)c2c(n1)CNC2.[B-]OC(C)=O.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2cccc(C)c2C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.[Na+].
What is the InChIKey of CID 167659533?
The InChIKey is DQHOMULAEVHIIG-YRXVFXJOSA-N. The full InChI is InChI=1S/C35H43N7O3.C29H31ClN6O2.C28H38N6O.C15H15Cl2N3.C14H17N3O2.C9H10O.C6H5Cl2N3.C6H13NO.C4H6O4.C3H3ClO.C2H3BO2.ClH.Na/c1-25-10-8-13-28(26(25)2)19-40-21-31-32(22-40)37-34(44-24-29-14-9-15-39(29)4)38-33(31)41-16-17-42(30(20-41)18-36-3)35(43)45-23-27-11-6-5-7-12-27;1-20-8-7-11-23(21(20)2)15-34-17-25-26(18-34)32-28(30)33-27(25)35-12-13-36(24(16-35)14-31-3)29(37)38-19-22-9-5-4-6-10-22;1-20-8-5-10-23(21(20)2)16-33-17-25-26(18-33)30-28(35-19-24-11-7-12-32(24)4)31-27(25)34-13-6-9-22(15-34)14-29-3;1-9-4-3-5-11(10(9)2)6-20-7-12-13(8-20)18-15(17)19-14(12)16;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;1-7-4-3-5-9(6-10)8(7)2;7-5-3-1-9-2-4(3)10-6(8)11-5;1-7-4-2-3-6(7)5-8;1-3(5)7-8-4(2)6;1-2-3(4)5;1-2(4)5-3;;/h5-8,10-13,29-30H,9,14-24H2,1-2,4H3;4-11,24H,12-19H2,1-2H3;5,8,10,22,24H,6-7,9,11-19H2,1-2,4H3;3-5H,6-8H2,1-2H3;2-6,13,16H,7-11H2;3-6H,1-2H3;9H,1-2H2;6,8H,2-5H2,1H3;1-2H3;2H,1H2;1H3;1H;/q;;;;;;;;;;-1;;+1/t29-,30-;24-;22-,24-;;13-;;;6-;;;;;/m000.0..0...../s1.
What are the key properties of CID 167659533?
CID 167659533 has a molecular weight of 2960.30 g/mol, XLogP of 21.09, 30 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167659533 is sourced from PubChem (CID 167659533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).