CID 162096488

C172H228BLi2N24O46 — CID 162096488

IUPAC—
SMILESC.C1CCOC1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(N)=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCN(CC)CC.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.N.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=CO.[B].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C29H34N2O5.C17H23N3O4.C17H25N3O2.2C14H16N2O4.C12H13N3O3.C12H15N3O2.2C12H12N2O4.C11H10O4.C10H18O5.C6H15N.C4H8O.CH2O2.CH4.B.2Li.H3N.2H2O/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;1-16(2,3)24-15(21)18-10-17(4,5)14-9-11-8-12(20(22)23)6-7-13(11)19-14;1-16(2,3)22-15(21)19-10-17(4,5)14-9-11-8-12(18)6-7-13(11)20-14;2*1-4-20-13(17)14(2,3)12-8-9-7-10(16(18)19)5-6-11(9)15-12;1-12(2,11(13)16)10-6-7-5-8(15(17)18)3-4-9(7)14-10;1-12(2,7-13)11-6-8-5-9(15(16)17)3-4-10(8)14-11;2*1-12(2,11(15)16)10-6-7-5-8(14(17)18)3-4-9(7)13-10;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-7(5-2)6-3;1-2-4-5-3-1;2-1-3;;;;;;;/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);6-9,19H,10H2,1-5H3,(H,18,21);6-9,20H,10,18H2,1-5H3,(H,19,21);2*5-8,15H,4H2,1-3H3;3-6,14H,1-2H3,(H2,13,16);3-6,14H,7,13H2,1-2H3;2*3-6,13H,1-2H3,(H,15,16);1-2,5H,3-4,6H2,(H,12,13);1-6H3;4-6H2,1-3H3;1-4H2;1H,(H,2,3);1H4;;;;1H3;2*1H2/q;;;;;;;;;;;;;;;;2*+1;;;/p-2
InChIKeyMIKDGRKNIWSTHH-UHFFFAOYSA-L
MW3392.53 g/mol
LogP28.16
Rot. Bonds39

About CID 162096488

CID 162096488 (PubChem CID 162096488) has the molecular formula C172H228BLi2N24O46 and a molecular weight of 3392.53 g/mol.

Molecular Properties

Compound NameCID 162096488
PubChem CID162096488
Molecular FormulaC172H228BLi2N24O46
Molecular Weight3392.53 g/mol
Exact Mass3390.67
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(N)=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCN(CC)CC.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.N.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=CO.[B].[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C29H34N2O5.C17H23N3O4.C17H25N3O2.2C14H16N2O4.C12H13N3O3.C12H15N3O2.2C12H12N2O4.C11H10O4.C10H18O5.C6H15N.C4H8O.CH2O2.CH4.B.2Li.H3N.2H2O/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;1-16(2,3)24-15(21)18-10-17(4,5)14-9-11-8-12(20(22)23)6-7-13(11)19-14;1-16(2,3)22-15(21)19-10-17(4,5)14-9-11-8-12(18)6-7-13(11)20-14;2*1-4-20-13(17)14(2,3)12-8-9-7-10(16(18)19)5-6-11(9)15-12;1-12(2,11(13)16)10-6-7-5-8(15(17)18)3-4-9(7)14-10;1-12(2,7-13)11-6-8-5-9(15(16)17)3-4-10(8)14-11;2*1-12(2,11(15)16)10-6-7-5-8(14(17)18)3-4-9(7)13-10;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-7(5-2)6-3;1-2-4-5-3-1;2-1-3;;;;;;;/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);6-9,19H,10H2,1-5H3,(H,18,21);6-9,20H,10,18H2,1-5H3,(H,19,21);2*5-8,15H,4H2,1-3H3;3-6,14H,1-2H3,(H2,13,16);3-6,14H,7,13H2,1-2H3;2*3-6,13H,1-2H3,(H,15,16);1-2,5H,3-4,6H2,(H,12,13);1-6H3;4-6H2,1-3H3;1-4H2;1H,(H,2,3);1H4;;;;1H3;2*1H2/q;;;;;;;;;;;;;;;;2*+1;;;/p-2
InChIKeyMIKDGRKNIWSTHH-UHFFFAOYSA-L
XLogP28.16
TPSA1079.30 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds39
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003392.53
LogP ≤ 528.16
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

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Frequently Asked Questions

What is the IUPAC name of CID 162096488?
The IUPAC name of CID 162096488 (CID 162096488) is not available.
What is the SMILES notation for CID 162096488?
The canonical SMILES for CID 162096488 is C.C1CCOC1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C(N)=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc(N)ccc2[nH]1.CC(C)(C)OC(=O)NCC(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(CN)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCN(CC)CC.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.N.O=C(O)C1(c2ccc3c(c2)OCO3)CC1.O=CO.[B].[Li+].[Li+].[OH-].[OH-].
What is the InChIKey of CID 162096488?
The InChIKey is MIKDGRKNIWSTHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H34N2O5.C17H23N3O4.C17H25N3O2.2C14H16N2O4.C12H13N3O3.C12H15N3O2.2C12H12N2O4.C11H10O4.C10H18O5.C6H15N.C4H8O.CH2O2.CH4.B.2Li.H3N.2H2O/c1-27(2,3)36-26(33)30-16-28(4,5)24-14-19-12-18(6-8-21(19)31-24)13-25(32)29(10-11-29)20-7-9-22-23(15-20)35-17-34-22;1-16(2,3)24-15(21)18-10-17(4,5)14-9-11-8-12(20(22)23)6-7-13(11)19-14;1-16(2,3)22-15(21)19-10-17(4,5)14-9-11-8-12(18)6-7-13(11)20-14;2*1-4-20-13(17)14(2,3)12-8-9-7-10(16(18)19)5-6-11(9)15-12;1-12(2,11(13)16)10-6-7-5-8(15(17)18)3-4-9(7)14-10;1-12(2,7-13)11-6-8-5-9(15(16)17)3-4-10(8)14-11;2*1-12(2,11(15)16)10-6-7-5-8(14(17)18)3-4-9(7)13-10;12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-7(5-2)6-3;1-2-4-5-3-1;2-1-3;;;;;;;/h6-9,12,14-15,31H,10-11,13,16-17H2,1-5H3,(H,30,33);6-9,19H,10H2,1-5H3,(H,18,21);6-9,20H,10,18H2,1-5H3,(H,19,21);2*5-8,15H,4H2,1-3H3;3-6,14H,1-2H3,(H2,13,16);3-6,14H,7,13H2,1-2H3;2*3-6,13H,1-2H3,(H,15,16);1-2,5H,3-4,6H2,(H,12,13);1-6H3;4-6H2,1-3H3;1-4H2;1H,(H,2,3);1H4;;;;1H3;2*1H2/q;;;;;;;;;;;;;;;;2*+1;;;/p-2.
What are the key properties of CID 162096488?
CID 162096488 has a molecular weight of 3392.53 g/mol, XLogP of 28.16, 39 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162096488 is sourced from PubChem (CID 162096488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).