CID 159959479

C157H142B63Cl2N18O26 — CID 159959479

About CID 159959479

CID 159959479 (PubChem CID 159959479) has the molecular formula C157H142B63Cl2N18O26 and a molecular weight of 3449.02 g/mol.

Molecular Properties

• Compound Name: CID 159959479
• PubChem CID: 159959479
• Molecular Formula: C157H142B63Cl2N18O26
• Molecular Weight: 3449.02 g/mol
• Exact Mass: 3458.56
• IUPAC Name: —
• SMILES: C.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OC.CCN1c2ncc(C(=O)OC)cc2NC(=O)[C@@H]1C.CCN1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CCN1c2ncc(CO)cc2NC(=O)[C@@H]1C.CCN[C@@H](C)C(=O)OC.CCOC(=O)[C@H](C)N(CC)c1ncc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)[C@H](C)NC(=O)OC(C)(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.[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])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]
• InChI: InChI=1S/C63H4.C22H25ClN4O.C14H19N3O6.C12H15N3O3.C11H15N3O2.C11H21NO4.C9H17NO4.C7H5ClN2O4.C6H13NO2.2CH4.B63/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-27-15(2)22(28)25-20-12-16(13-24-21(20)27)14-26-10-8-18(9-11-26)17-4-6-19(23)7-5-17;1-5-16(9(3)13(18)23-6-2)12-11(17(20)21)7-10(8-15-12)14(19)22-4;1-4-15-7(2)11(16)14-9-5-8(12(17)18-3)6-13-10(9)15;1-3-14-7(2)11(16)13-9-4-8(6-15)5-12-10(9)14;1-7-12(8(2)9(13)15-6)10(14)16-11(3,4)5;1-6(7(11)13-5)10-8(12)14-9(2,3)4;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-4-7-5(2)6(8)9-3;;;1-33-49(32)57(48(30)31)61(56(46(26)27)47(28)29)63(60(54(42(18)19)43(20)21)55(44(22)23)45(24)25)62(58(50(34(2)3)35(4)5)51(36(6)7)37(8)9)59(52(38(10)11)39(12)13)53(40(14)15)41(16)17/h1-2H2;4-8,12-13,15H,3,9-11,14H2,1-2H3,(H,25,28);7-9H,5-6H2,1-4H3;5-7H,4H2,1-3H3,(H,14,16);4-5,7,15H,3,6H2,1-2H3,(H,13,16);8H,7H2,1-6H3;6H,1-5H3,(H,10,12);2-3H,1H3;5,7H,4H2,1-3H3;2*1H4;/t;15-;9-;2*7-;8-;6-;;5-;;;/m.000000.0.../s1
• InChIKey: GNGOLACCFACIFQ-SIISFEDCSA-N
• XLogP: -0.47
• TPSA: 538.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 55
• Heavy Atoms: 266
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3449.02
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of CID 159959479?

The IUPAC name of CID 159959479 (CID 159959479) is not available.

What is the SMILES notation for CID 159959479?

The canonical SMILES for CID 159959479 is C.C.C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C.CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)OC.CCN1c2ncc(C(=O)OC)cc2NC(=O)[C@@H]1C.CCN1c2ncc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC(=O)[C@@H]1C.CCN1c2ncc(CO)cc2NC(=O)[C@@H]1C.CCN[C@@H](C)C(=O)OC.CCOC(=O)[C@H](C)N(CC)c1ncc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)[C@H](C)NC(=O)OC(C)(C)C.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.[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])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].

What is the InChIKey of CID 159959479?

The InChIKey is GNGOLACCFACIFQ-SIISFEDCSA-N. The full InChI is InChI=1S/C63H4.C22H25ClN4O.C14H19N3O6.C12H15N3O3.C11H15N3O2.C11H21NO4.C9H17NO4.C7H5ClN2O4.C6H13NO2.2CH4.B63/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-27-15(2)22(28)25-20-12-16(13-24-21(20)27)14-26-10-8-18(9-11-26)17-4-6-19(23)7-5-17;1-5-16(9(3)13(18)23-6-2)12-11(17(20)21)7-10(8-15-12)14(19)22-4;1-4-15-7(2)11(16)14-9-5-8(12(17)18-3)6-13-10(9)15;1-3-14-7(2)11(16)13-9-4-8(6-15)5-12-10(9)14;1-7-12(8(2)9(13)15-6)10(14)16-11(3,4)5;1-6(7(11)13-5)10-8(12)14-9(2,3)4;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;1-4-7-5(2)6(8)9-3;;;1-33-49(32)57(48(30)31)61(56(46(26)27)47(28)29)63(60(54(42(18)19)43(20)21)55(44(22)23)45(24)25)62(58(50(34(2)3)35(4)5)51(36(6)7)37(8)9)59(52(38(10)11)39(12)13)53(40(14)15)41(16)17/h1-2H2;4-8,12-13,15H,3,9-11,14H2,1-2H3,(H,25,28);7-9H,5-6H2,1-4H3;5-7H,4H2,1-3H3,(H,14,16);4-5,7,15H,3,6H2,1-2H3,(H,13,16);8H,7H2,1-6H3;6H,1-5H3,(H,10,12);2-3H,1H3;5,7H,4H2,1-3H3;2*1H4;/t;15-;9-;2*7-;8-;6-;;5-;;;/m.000000.0.../s1.

What are the key properties of CID 159959479?

CID 159959479 has a molecular weight of 3449.02 g/mol, XLogP of -0.47, 55 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159959479 is sourced from PubChem (CID 159959479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).