CID 161399669

C89H128B38BrN17O3 — CID 161399669

IUPAC—
SMILESBrc1nc2n(n1)CCCC2c1ccccc1.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)CCCC2c1ccccc1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC3c2ccccc2)o1.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].c1ccc(C2CCCn3nc(CC4[C@@H]5CC[C@H]4CNC5)nc32)cc1
InChIInChI=1S/C25H34N4O2.C23H28N6O.C20H26N4.C12H12BrN3.4C2H6.CH4.B14.B13.B11/c1-25(2,3)31-24(30)28-15-18-11-12-19(16-28)21(18)14-22-26-23-20(10-7-13-29(23)27-22)17-8-5-4-6-9-17;1-15-25-26-23(30-15)28-13-17-9-10-18(14-28)20(17)12-21-24-22-19(8-5-11-29(22)27-21)16-6-3-2-4-7-16;1-2-5-14(6-3-1)17-7-4-10-24-20(17)22-19(23-24)11-18-15-8-9-16(18)13-21-12-15;13-12-14-11-10(7-4-8-16(11)15-12)9-5-2-1-3-6-9;4*1-2;;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h4-6,8-9,18-21H,7,10-16H2,1-3H3;2-4,6-7,17-20H,5,8-14H2,1H3;1-3,5-6,15-18,21H,4,7-13H2;1-3,5-6,10H,4,7-8H2;4*1-2H3;1H4;;;/t18-,19+,20?,21?;17-,18+,19?,20?;15-,16+,17?,18?;;;;;;;;;
InChIKeyWMQXYNAABBMTFB-OTNSUWSDSA-N
MW1974.88 g/mol
LogP4.47
Rot. Bonds25

About CID 161399669

CID 161399669 (PubChem CID 161399669) has the molecular formula C89H128B38BrN17O3 and a molecular weight of 1974.88 g/mol.

Molecular Properties

Compound NameCID 161399669
PubChem CID161399669
Molecular FormulaC89H128B38BrN17O3
Molecular Weight1974.88 g/mol
Exact Mass1980.31
IUPAC Name—
SMILESBrc1nc2n(n1)CCCC2c1ccccc1.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)CCCC2c1ccccc1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC3c2ccccc2)o1.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].c1ccc(C2CCCn3nc(CC4[C@@H]5CC[C@H]4CNC5)nc32)cc1
InChIInChI=1S/C25H34N4O2.C23H28N6O.C20H26N4.C12H12BrN3.4C2H6.CH4.B14.B13.B11/c1-25(2,3)31-24(30)28-15-18-11-12-19(16-28)21(18)14-22-26-23-20(10-7-13-29(23)27-22)17-8-5-4-6-9-17;1-15-25-26-23(30-15)28-13-17-9-10-18(14-28)20(17)12-21-24-22-19(8-5-11-29(22)27-21)16-6-3-2-4-7-16;1-2-5-14(6-3-1)17-7-4-10-24-20(17)22-19(23-24)11-18-15-8-9-16(18)13-21-12-15;13-12-14-11-10(7-4-8-16(11)15-12)9-5-2-1-3-6-9;4*1-2;;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h4-6,8-9,18-21H,7,10-16H2,1-3H3;2-4,6-7,17-20H,5,8-14H2,1H3;1-3,5-6,15-18,21H,4,7-13H2;1-3,5-6,10H,4,7-8H2;4*1-2H3;1H4;;;/t18-,19+,20?,21?;17-,18+,19?,20?;15-,16+,17?,18?;;;;;;;;;
InChIKeyWMQXYNAABBMTFB-OTNSUWSDSA-N
XLogP4.47
TPSA206.57 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001974.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 161399669?
The IUPAC name of CID 161399669 (CID 161399669) is not available.
What is the SMILES notation for CID 161399669?
The canonical SMILES for CID 161399669 is Brc1nc2n(n1)CCCC2c1ccccc1.C.CC.CC.CC.CC.CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2Cc1nc2n(n1)CCCC2c1ccccc1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCC3c2ccccc2)o1.[B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B([B])[B].c1ccc(C2CCCn3nc(CC4[C@@H]5CC[C@H]4CNC5)nc32)cc1.
What is the InChIKey of CID 161399669?
The InChIKey is WMQXYNAABBMTFB-OTNSUWSDSA-N. The full InChI is InChI=1S/C25H34N4O2.C23H28N6O.C20H26N4.C12H12BrN3.4C2H6.CH4.B14.B13.B11/c1-25(2,3)31-24(30)28-15-18-11-12-19(16-28)21(18)14-22-26-23-20(10-7-13-29(23)27-22)17-8-5-4-6-9-17;1-15-25-26-23(30-15)28-13-17-9-10-18(14-28)20(17)12-21-24-22-19(8-5-11-29(22)27-21)16-6-3-2-4-7-16;1-2-5-14(6-3-1)17-7-4-10-24-20(17)22-19(23-24)11-18-15-8-9-16(18)13-21-12-15;13-12-14-11-10(7-4-8-16(11)15-12)9-5-2-1-3-6-9;4*1-2;;1-9(2)13(10(3)4)14(11(5)6)12(7)8;1-8-12(9(2)3)13(10(4)5)11(6)7;1-7-10(6)11(8(2)3)9(4)5/h4-6,8-9,18-21H,7,10-16H2,1-3H3;2-4,6-7,17-20H,5,8-14H2,1H3;1-3,5-6,15-18,21H,4,7-13H2;1-3,5-6,10H,4,7-8H2;4*1-2H3;1H4;;;/t18-,19+,20?,21?;17-,18+,19?,20?;15-,16+,17?,18?;;;;;;;;;.
What are the key properties of CID 161399669?
CID 161399669 has a molecular weight of 1974.88 g/mol, XLogP of 4.47, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161399669 is sourced from PubChem (CID 161399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).