CID 165069899

C206H170N28O20S20 — CID 165069899

About CID 165069899

CID 165069899 (PubChem CID 165069899) has the molecular formula C206H170N28O20S20 and a molecular weight of 3999.14 g/mol.

Molecular Properties

• Compound Name: CID 165069899
• PubChem CID: 165069899
• Molecular Formula: C206H170N28O20S20
• Molecular Weight: 3999.14 g/mol
• Exact Mass: 3994.76
• IUPAC Name: —
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)nc1C1(CCCCC1)O3.CCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2C2(CCCCC2)O4)SC1=S.[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)nc2C2(CCCCC2)O4)s1.[C-]#[N+]/C(C#N)=C/c1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)nc2C2(CCCCC2)O4)s1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)nc2C2(CCCCC2)O4)s1
• InChI: InChI=1S/C46H40N6O4S4.C42H36N6O6S2.C42H32N6O4S4.C40H28N6O2S4.C36H34N4O4S6/c1-4-16-53-35-20-29(18-27(24-47)25-48)57-39(35)43-51-41-37(59-43)31-22-34-32(23-33(31)55-45(41)12-8-6-9-13-45)38-42(46(56-34)14-10-7-11-15-46)52-44(60-38)40-36(54-17-5-2)21-30(58-40)19-28(26-49)50-3;1-21-23(37(49)47(3)39(51)27(21)19-43)17-31-45-35-33(55-31)25-15-30-26(16-29(25)53-41(35)11-7-5-8-12-41)34-36(42(54-30)13-9-6-10-14-42)46-32(56-34)18-24-22(2)28(20-44)40(52)48(4)38(24)50;1-46-24(22-45)15-26-17-32(50-3)36(54-26)40-48-38-34(56-40)28-19-29-27(18-30(28)52-42(38)12-8-5-9-13-42)33-37(41(51-29)10-6-4-7-11-41)47-39(55-33)35-31(49-2)16-25(53-35)14-23(20-43)21-44;1-43-23(21-41)17-25-9-11-31(49-25)37-45-35-33(51-37)27-19-30-28(20-29(27)47-39(35)13-5-3-6-14-39)34-36(40(48-30)15-7-4-8-16-40)46-38(52-34)32-12-10-26(50-32)18-24(22-42)44-2;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)43-35(29)11-7-5-8-12-35)28-30(36(44-22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h18-23H,4-17H2,1-2H3;15-18H,5-14H2,1-4H3;14-19H,4-13H2,2-3H3;9-12,17-20H,3-8,13-16H2;15-18H,3-14H2,1-2H3/b28-19+;23-17+,24-18+;24-15+;23-17-,24-18+;23-17+,24-18+
• InChIKey: SOTPGDXRDFKGDY-UKAPRIABSA-N
• XLogP: 54.03
• TPSA: 628.84 Ų
• H-Bond Acceptors: 60
• Rotatable Bonds: 26
• Heavy Atoms: 274
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3999.14
LogP ≤ 5	54.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of CID 165069899?

The IUPAC name of CID 165069899 (CID 165069899) is not available.

What is the SMILES notation for CID 165069899?

The canonical SMILES for CID 165069899 is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)nc1C1(CCCCC1)O3.CCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2C2(CCCCC2)O4)SC1=S.[C-]#[N+]/C(C#N)=C/c1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)nc2C2(CCCCC2)O4)s1.[C-]#[N+]/C(C#N)=C/c1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)nc2C2(CCCCC2)O4)s1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)nc2C2(CCCCC2)O4)s1.

What is the InChIKey of CID 165069899?

The InChIKey is SOTPGDXRDFKGDY-UKAPRIABSA-N. The full InChI is InChI=1S/C46H40N6O4S4.C42H36N6O6S2.C42H32N6O4S4.C40H28N6O2S4.C36H34N4O4S6/c1-4-16-53-35-20-29(18-27(24-47)25-48)57-39(35)43-51-41-37(59-43)31-22-34-32(23-33(31)55-45(41)12-8-6-9-13-45)38-42(46(56-34)14-10-7-11-15-46)52-44(60-38)40-36(54-17-5-2)21-30(58-40)19-28(26-49)50-3;1-21-23(37(49)47(3)39(51)27(21)19-43)17-31-45-35-33(55-31)25-15-30-26(16-29(25)53-41(35)11-7-5-8-12-41)34-36(42(54-30)13-9-6-10-14-42)46-32(56-34)18-24-22(2)28(20-44)40(52)48(4)38(24)50;1-46-24(22-45)15-26-17-32(50-3)36(54-26)40-48-38-34(56-40)28-19-29-27(18-30(28)52-42(38)12-8-5-9-13-42)33-37(41(51-29)10-6-4-7-11-41)47-39(55-33)35-31(49-2)16-25(53-35)14-23(20-43)21-44;1-43-23(21-41)17-25-9-11-31(49-25)37-45-35-33(51-37)27-19-30-28(20-29(27)47-39(35)13-5-3-6-14-39)34-36(40(48-30)15-7-4-8-16-40)46-38(52-34)32-12-10-26(50-32)18-24(22-42)44-2;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)43-35(29)11-7-5-8-12-35)28-30(36(44-22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h18-23H,4-17H2,1-2H3;15-18H,5-14H2,1-4H3;14-19H,4-13H2,2-3H3;9-12,17-20H,3-8,13-16H2;15-18H,3-14H2,1-2H3/b28-19+;23-17+,24-18+;24-15+;23-17-,24-18+;23-17+,24-18+.

What are the key properties of CID 165069899?

CID 165069899 has a molecular weight of 3999.14 g/mol, XLogP of 54.03, 26 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165069899 is sourced from PubChem (CID 165069899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).