CID 159871106

C141H139BCl2F8I2N32O19S4 — CID 159871106

IUPAC—
SMILESCOC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.COC(=O)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3)nn1.COC(=O)c1cn(CCCCc2cc3cc(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.Cc1ccc(CN)cn1.ClI.O=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(F)cc2F)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.O=S(=O)(Cl)c1ccccc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C30H26F5N7O.C28H25FN6O4S.C23H23IN6O4S.C23H24N6O4S.C18H21N5O2.C7H10N2.C6H5BF2O2.C6H5ClO2S.ClI/c31-19-7-8-21(24(32)11-19)28-22(18-5-6-18)13-25-23(28)12-20(38-39-25)3-1-2-10-42-16-26(40-41-42)29(43)37-15-17-4-9-27(36-14-17)30(33,34)35;29-20-13-11-18(12-14-20)25-23-16-21(6-4-5-15-34-17-24(28(36)37)31-33-34)30-32-27(23)35(26(25)19-9-10-19)40(38,39)22-7-2-1-3-8-22;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;1-33-23(30)20-15-28(27-25-20)12-6-5-7-18-13-17-14-21(16-10-11-16)29(22(17)26-24-18)34(31,32)19-8-3-2-4-9-19;1-25-18(24)17-11-23(22-21-17)7-3-2-4-15-9-14-8-13(12-5-6-12)10-16(14)20-19-15;1-6-2-3-7(4-8)5-9-6;8-4-1-2-5(7(10)11)6(9)3-4;7-10(8,9)6-4-2-1-3-5-6;1-2/h4,7-9,11-12,14,16,18H,1-3,5-6,10,13,15H2,(H,37,43);1-3,7-8,11-14,16-17,19H,4-6,9-10,15H2,(H,36,37);2-4,8-9,13-15H,5-7,10-12H2,1H3;2-4,8-9,13-16H,5-7,10-12H2,1H3;8-9,11-12H,2-7,10H2,1H3;2-3,5H,4,8H2,1H3;1-3,10-11H;1-5H;
InChIKeyNSIWQIMWSQGDLQ-UHFFFAOYSA-N
MW3201.65 g/mol
LogP22.55
Rot. Bonds48

About CID 159871106

CID 159871106 (PubChem CID 159871106) has the molecular formula C141H139BCl2F8I2N32O19S4 and a molecular weight of 3201.65 g/mol.

Molecular Properties

Compound NameCID 159871106
PubChem CID159871106
Molecular FormulaC141H139BCl2F8I2N32O19S4
Molecular Weight3201.65 g/mol
Exact Mass3198.72
IUPAC Name—
SMILESCOC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.COC(=O)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3)nn1.COC(=O)c1cn(CCCCc2cc3cc(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.Cc1ccc(CN)cn1.ClI.O=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(F)cc2F)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.O=S(=O)(Cl)c1ccccc1.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C30H26F5N7O.C28H25FN6O4S.C23H23IN6O4S.C23H24N6O4S.C18H21N5O2.C7H10N2.C6H5BF2O2.C6H5ClO2S.ClI/c31-19-7-8-21(24(32)11-19)28-22(18-5-6-18)13-25-23(28)12-20(38-39-25)3-1-2-10-42-16-26(40-41-42)29(43)37-15-17-4-9-27(36-14-17)30(33,34)35;29-20-13-11-18(12-14-20)25-23-16-21(6-4-5-15-34-17-24(28(36)37)31-33-34)30-32-27(23)35(26(25)19-9-10-19)40(38,39)22-7-2-1-3-8-22;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;1-33-23(30)20-15-28(27-25-20)12-6-5-7-18-13-17-14-21(16-10-11-16)29(22(17)26-24-18)34(31,32)19-8-3-2-4-9-19;1-25-18(24)17-11-23(22-21-17)7-3-2-4-15-9-14-8-13(12-5-6-12)10-16(14)20-19-15;1-6-2-3-7(4-8)5-9-6;8-4-1-2-5(7(10)11)6(9)3-4;7-10(8,9)6-4-2-1-3-5-6;1-2/h4,7-9,11-12,14,16,18H,1-3,5-6,10,13,15H2,(H,37,43);1-3,7-8,11-14,16-17,19H,4-6,9-10,15H2,(H,36,37);2-4,8-9,13-15H,5-7,10-12H2,1H3;2-4,8-9,13-16H,5-7,10-12H2,1H3;8-9,11-12H,2-7,10H2,1H3;2-3,5H,4,8H2,1H3;1-3,10-11H;1-5H;
InChIKeyNSIWQIMWSQGDLQ-UHFFFAOYSA-N
XLogP22.55
TPSA671.36 Ų
H-Bond Donors5
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003201.65
LogP ≤ 522.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159871106?
The IUPAC name of CID 159871106 (CID 159871106) is not available.
What is the SMILES notation for CID 159871106?
The canonical SMILES for CID 159871106 is COC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.COC(=O)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3)nn1.COC(=O)c1cn(CCCCc2cc3cc(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.Cc1ccc(CN)cn1.ClI.O=C(NCc1ccc(C(F)(F)F)nc1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2ccc(F)cc2F)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4ccc(F)cc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.O=S(=O)(Cl)c1ccccc1.OB(O)c1ccc(F)cc1F.
What is the InChIKey of CID 159871106?
The InChIKey is NSIWQIMWSQGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N7O.C28H25FN6O4S.C23H23IN6O4S.C23H24N6O4S.C18H21N5O2.C7H10N2.C6H5BF2O2.C6H5ClO2S.ClI/c31-19-7-8-21(24(32)11-19)28-22(18-5-6-18)13-25-23(28)12-20(38-39-25)3-1-2-10-42-16-26(40-41-42)29(43)37-15-17-4-9-27(36-14-17)30(33,34)35;29-20-13-11-18(12-14-20)25-23-16-21(6-4-5-15-34-17-24(28(36)37)31-33-34)30-32-27(23)35(26(25)19-9-10-19)40(38,39)22-7-2-1-3-8-22;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;1-33-23(30)20-15-28(27-25-20)12-6-5-7-18-13-17-14-21(16-10-11-16)29(22(17)26-24-18)34(31,32)19-8-3-2-4-9-19;1-25-18(24)17-11-23(22-21-17)7-3-2-4-15-9-14-8-13(12-5-6-12)10-16(14)20-19-15;1-6-2-3-7(4-8)5-9-6;8-4-1-2-5(7(10)11)6(9)3-4;7-10(8,9)6-4-2-1-3-5-6;1-2/h4,7-9,11-12,14,16,18H,1-3,5-6,10,13,15H2,(H,37,43);1-3,7-8,11-14,16-17,19H,4-6,9-10,15H2,(H,36,37);2-4,8-9,13-15H,5-7,10-12H2,1H3;2-4,8-9,13-16H,5-7,10-12H2,1H3;8-9,11-12H,2-7,10H2,1H3;2-3,5H,4,8H2,1H3;1-3,10-11H;1-5H;.
What are the key properties of CID 159871106?
CID 159871106 has a molecular weight of 3201.65 g/mol, XLogP of 22.55, 48 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159871106 is sourced from PubChem (CID 159871106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).