CID 167536393

C98H166BClN21O9- — CID 167536393

IUPAC—
SMILESC.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H41N7O3.C27H33N7O.C21H36BN3O4.C17H17ClN4O.CH4.17H2.H/c1-20-19-41-17-16-38(20)28-18-27(34-30(35-28)25-8-7-9-26-24(25)10-13-33-26)29-21(2)36-39(22(29)3)23-11-14-37(15-12-23)31(40)42-32(4,5)6;1-17-16-35-14-13-33(17)25-15-24(26-18(2)32-34(19(26)3)20-7-10-28-11-8-20)30-27(31-25)22-5-4-6-23-21(22)9-12-29-23;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;;;;;;;;;;;;;;;;;;;/h7-10,13,18,20,23,33H,11-12,14-17,19H2,1-6H3;4-6,9,12,15,17,20,28-29H,7-8,10-11,13-14,16H2,1-3H3;16H,10-13H2,1-9H3;2-6,9,11,19H,7-8,10H2,1H3;1H4;17*1H;/q;;;;;;;;;;;;;;;;;;;;;;-1/t20-;17-;;11-;;;;;;;;;;;;;;;;;;;/m11.1.................../s1/i;;;;;16*1+1D;2*1+1
InChIKeyAPSBHKOQXCAJNS-ZMVYMSNZSA-N
MW1863.02 g/mol
LogP21.96
Rot. Bonds12

About CID 167536393

CID 167536393 (PubChem CID 167536393) has the molecular formula C98H166BClN21O9- and a molecular weight of 1863.02 g/mol.

Molecular Properties

Compound NameCID 167536393
PubChem CID167536393
Molecular FormulaC98H166BClN21O9-
Molecular Weight1863.02 g/mol
Exact Mass1861.51
IUPAC Name—
SMILESC.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C32H41N7O3.C27H33N7O.C21H36BN3O4.C17H17ClN4O.CH4.17H2.H/c1-20-19-41-17-16-38(20)28-18-27(34-30(35-28)25-8-7-9-26-24(25)10-13-33-26)29-21(2)36-39(22(29)3)23-11-14-37(15-12-23)31(40)42-32(4,5)6;1-17-16-35-14-13-33(17)25-15-24(26-18(2)32-34(19(26)3)20-7-10-28-11-8-20)30-27(31-25)22-5-4-6-23-21(22)9-12-29-23;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;;;;;;;;;;;;;;;;;;;/h7-10,13,18,20,23,33H,11-12,14-17,19H2,1-6H3;4-6,9,12,15,17,20,28-29H,7-8,10-11,13-14,16H2,1-3H3;16H,10-13H2,1-9H3;2-6,9,11,19H,7-8,10H2,1H3;1H4;17*1H;/q;;;;;;;;;;;;;;;;;;;;;;-1/t20-;17-;;11-;;;;;;;;;;;;;;;;;;;/m11.1.................../s1/i;;;;;16*1+1D;2*1+1
InChIKeyAPSBHKOQXCAJNS-ZMVYMSNZSA-N
XLogP21.96
TPSA305.15 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.02
LogP ≤ 521.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167536393?
The IUPAC name of CID 167536393 (CID 167536393) is not available.
What is the SMILES notation for CID 167536393?
The canonical SMILES for CID 167536393 is C.C[C@@H]1COCCN1c1cc(Cl)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cccc3[nH]ccc23)n1.[2H-].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 167536393?
The InChIKey is APSBHKOQXCAJNS-ZMVYMSNZSA-N. The full InChI is InChI=1S/C32H41N7O3.C27H33N7O.C21H36BN3O4.C17H17ClN4O.CH4.17H2.H/c1-20-19-41-17-16-38(20)28-18-27(34-30(35-28)25-8-7-9-26-24(25)10-13-33-26)29-21(2)36-39(22(29)3)23-11-14-37(15-12-23)31(40)42-32(4,5)6;1-17-16-35-14-13-33(17)25-15-24(26-18(2)32-34(19(26)3)20-7-10-28-11-8-20)30-27(31-25)22-5-4-6-23-21(22)9-12-29-23;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;1-11-10-23-8-7-22(11)16-9-15(18)20-17(21-16)13-3-2-4-14-12(13)5-6-19-14;;;;;;;;;;;;;;;;;;;/h7-10,13,18,20,23,33H,11-12,14-17,19H2,1-6H3;4-6,9,12,15,17,20,28-29H,7-8,10-11,13-14,16H2,1-3H3;16H,10-13H2,1-9H3;2-6,9,11,19H,7-8,10H2,1H3;1H4;17*1H;/q;;;;;;;;;;;;;;;;;;;;;;-1/t20-;17-;;11-;;;;;;;;;;;;;;;;;;;/m11.1.................../s1/i;;;;;16*1+1D;2*1+1.
What are the key properties of CID 167536393?
CID 167536393 has a molecular weight of 1863.02 g/mol, XLogP of 21.96, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167536393 is sourced from PubChem (CID 167536393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).