CID 159827065

C140H70B66Cl5N21O10S5 — CID 159827065

IUPAC—
SMILESC.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=C.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1.COC(=O)c1csc(-n2nc(Cl)c3ccccc32)n1.COC(=O)c1csc(Cl)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2nc(Cl)c3ccccc32)n1.O=C(O)c1csc(-n2nc(Cl)c3ccccc32)n1.[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])B([B])[B]
InChIInChI=1S/C66H4.C25H26ClN7O3S.C20H18ClN7OS.C12H8ClN3O2S.C11H6ClN3O2S.C5H4ClNO2S.CH4.B66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;1-18-11(17)8-6-19-12(14-8)16-9-5-3-2-4-7(9)10(13)15-16;12-9-6-3-1-2-4-8(6)15(14-9)11-13-7(5-18-11)10(16)17;1-9-4(8)3-2-10-5(6)7-3;;1-35(2)52(36(3)4)60(51(33)34)64(59(49(29)30)50(31)32)66(63(57(45(21)22)46(23)24)58(47(25)26)48(27)28)65(61(53(37(5)6)38(7)8)54(39(9)10)40(11)12)62(55(41(13)14)42(15)16)56(43(17)18)44(19)20/h1-2H2;4-9,14-15H,10-13H2,1-3H3,(H,28,34);1-6,11-12,22H,7-10H2,(H,24,29);2-6H,1H3;1-5H,(H,16,17);2H,1H3;1H4;
InChIKeyYVSPGHYHQZAYSL-UHFFFAOYSA-N
MW3257.43 g/mol
LogP1.60
Rot. Bonds44

About CID 159827065

CID 159827065 (PubChem CID 159827065) has the molecular formula C140H70B66Cl5N21O10S5 and a molecular weight of 3257.43 g/mol.

Molecular Properties

Compound NameCID 159827065
PubChem CID159827065
Molecular FormulaC140H70B66Cl5N21O10S5
Molecular Weight3257.43 g/mol
Exact Mass3265.88
IUPAC Name—
SMILESC.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=C.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1.COC(=O)c1csc(-n2nc(Cl)c3ccccc32)n1.COC(=O)c1csc(Cl)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2nc(Cl)c3ccccc32)n1.O=C(O)c1csc(-n2nc(Cl)c3ccccc32)n1.[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])B([B])[B]
InChIInChI=1S/C66H4.C25H26ClN7O3S.C20H18ClN7OS.C12H8ClN3O2S.C11H6ClN3O2S.C5H4ClNO2S.CH4.B66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;1-18-11(17)8-6-19-12(14-8)16-9-5-3-2-4-7(9)10(13)15-16;12-9-6-3-1-2-4-8(6)15(14-9)11-13-7(5-18-11)10(16)17;1-9-4(8)3-2-10-5(6)7-3;;1-35(2)52(36(3)4)60(51(33)34)64(59(49(29)30)50(31)32)66(63(57(45(21)22)46(23)24)58(47(25)26)48(27)28)65(61(53(37(5)6)38(7)8)54(39(9)10)40(11)12)62(55(41(13)14)42(15)16)56(43(17)18)44(19)20/h1-2H2;4-9,14-15H,10-13H2,1-3H3,(H,28,34);1-6,11-12,22H,7-10H2,(H,24,29);2-6H,1H3;1-5H,(H,16,17);2H,1H3;1H4;
InChIKeyYVSPGHYHQZAYSL-UHFFFAOYSA-N
XLogP1.60
TPSA357.66 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds44
Heavy Atoms247
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003257.43
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of CID 159827065?
The IUPAC name of CID 159827065 (CID 159827065) is not available.
What is the SMILES notation for CID 159827065?
The canonical SMILES for CID 159827065 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=C=C.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3nc(Cl)c4ccccc43)n2)CC1.COC(=O)c1csc(-n2nc(Cl)c3ccccc32)n1.COC(=O)c1csc(Cl)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2nc(Cl)c3ccccc32)n1.O=C(O)c1csc(-n2nc(Cl)c3ccccc32)n1.[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])B([B])[B].
What is the InChIKey of CID 159827065?
The InChIKey is YVSPGHYHQZAYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H4.C25H26ClN7O3S.C20H18ClN7OS.C12H8ClN3O2S.C11H6ClN3O2S.C5H4ClNO2S.CH4.B66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-25(2,3)36-24(35)32-12-10-31(11-13-32)20-8-9-27-14-17(20)28-22(34)18-15-37-23(29-18)33-19-7-5-4-6-16(19)21(26)30-33;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;1-18-11(17)8-6-19-12(14-8)16-9-5-3-2-4-7(9)10(13)15-16;12-9-6-3-1-2-4-8(6)15(14-9)11-13-7(5-18-11)10(16)17;1-9-4(8)3-2-10-5(6)7-3;;1-35(2)52(36(3)4)60(51(33)34)64(59(49(29)30)50(31)32)66(63(57(45(21)22)46(23)24)58(47(25)26)48(27)28)65(61(53(37(5)6)38(7)8)54(39(9)10)40(11)12)62(55(41(13)14)42(15)16)56(43(17)18)44(19)20/h1-2H2;4-9,14-15H,10-13H2,1-3H3,(H,28,34);1-6,11-12,22H,7-10H2,(H,24,29);2-6H,1H3;1-5H,(H,16,17);2H,1H3;1H4;.
What are the key properties of CID 159827065?
CID 159827065 has a molecular weight of 3257.43 g/mol, XLogP of 1.60, 44 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159827065 is sourced from PubChem (CID 159827065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).