CID 164975149

C341H303F9N10O24S16 — CID 164975149

About CID 164975149

CID 164975149 (PubChem CID 164975149) has the molecular formula C341H303F9N10O24S16 and a molecular weight of 5609.28 g/mol.

Molecular Properties

• Compound Name: CID 164975149
• PubChem CID: 164975149
• Molecular Formula: C341H303F9N10O24S16
• Molecular Weight: 5609.28 g/mol
• Exact Mass: 5603.82
• IUPAC Name: —
• SMILES: CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(C=C1C(=O)c3ccccc3C1=O)=C2.CC1(C)C(N=C2C(=O)C3CCCCC3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(N=C1C(=O)C3CCCCC3C1=O)=C2.CCCOc1cc(C=C(C#N)C#N)sc1C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(c1sc(C=C(C#N)C#N)cc1OCCC)=C2.N#CC(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(/C=C2/C(=O)c4ccccc4C2=C(C#N)C#N)=C3)C(=O)c2ccccc21.O=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(C=C2C(=O)c4ccccc4C2=O)=C3)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2
• InChI: InChI=1S/C56H42N4O2S2.C52H50N4O2S4.2C50H42O4S2.2C41H30O4S2.C39H40N2O4S2.3C2H3F3.3C2H6/c57-28-32(29-58)44-36-14-4-6-16-38(36)50(61)40(44)24-34-26-42-46(54(34)18-8-1-9-19-54)48-52(63-42)53-49(56(48)22-12-3-13-23-56)47-43(64-53)27-35(55(47)20-10-2-11-21-55)25-41-45(33(30-59)31-60)37-15-5-7-17-39(37)51(41)62;1-3-20-57-38-24-34(22-32(28-53)29-54)59-46(38)36-26-40-42(50(36)14-8-5-9-15-50)44-48(61-40)49-45(52(44)18-12-7-13-19-52)43-41(62-49)27-37(51(43)16-10-6-11-17-51)47-39(58-21-4-2)25-35(60-47)23-33(30-55)31-56;51-42-32-16-6-4-14-30(32)34(44(42)53)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-31-15-5-7-17-33(31)43(52)45(35)54;51-42-30-14-4-5-15-31(30)43(52)34(42)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-44(53)32-16-6-7-17-33(32)45(35)54;1-39(2)19(15-25-21-11-7-9-13-23(21)33(42)35(25)44)17-27-29(39)31-37(46-27)38-32(41(31,5)6)30-28(47-38)18-20(40(30,3)4)16-26-22-12-8-10-14-24(22)34(43)36(26)45;1-39(2)19(15-25-33(42)21-11-7-8-12-22(21)34(25)43)17-27-29(39)31-37(46-27)38-32(41(31,5)6)30-28(47-38)18-20(40(30,3)4)16-26-35(44)23-13-9-10-14-24(23)36(26)45;1-37(2)23(40-29-31(42)17-11-7-8-12-18(17)32(29)43)15-21-25(37)27-35(46-21)36-28(39(27,5)6)26-22(47-36)16-24(38(26,3)4)41-30-33(44)19-13-9-10-14-20(19)34(30)45;3*1-2(3,4)5;3*1-2/h4-7,14-17,24-27H,1-3,8-13,18-23H2;22-27H,3-21H2,1-2H3;2*4-7,14-17,24-27H,1-3,8-13,18-23H2;2*7-18H,1-6H3;15-20H,7-14H2,1-6H3;3*1H3;3*1-2H3/b40-24-,41-25+;;34-24-,35-25-;;25-15-,26-16-
• InChIKey: QDGQDXUMTDPMEY-VDSXBAMRSA-N
• XLogP: 87.39
• TPSA: 609.04 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 22
• Heavy Atoms: 400
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5609.28
LogP ≤ 5	87.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of CID 164975149?

The IUPAC name of CID 164975149 (CID 164975149) is not available.

What is the SMILES notation for CID 164975149?

The canonical SMILES for CID 164975149 is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(C=C1C(=O)c3ccccc3C1=O)=C2.CC1(C)C(N=C2C(=O)C3CCCCC3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(N=C1C(=O)C3CCCCC3C1=O)=C2.CCCOc1cc(C=C(C#N)C#N)sc1C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(c1sc(C=C(C#N)C#N)cc1OCCC)=C2.N#CC(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(/C=C2/C(=O)c4ccccc4C2=C(C#N)C#N)=C3)C(=O)c2ccccc21.O=C1C(=CC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2c-4sc3c2C2(CCCCC2)C(C=C2C(=O)c4ccccc4C2=O)=C3)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(c2C12CCCCC2)C1(CCCCC1)c1c-3sc2c1C1(CCCCC1)C(/C=C1\C(=O)C(=O)c3ccccc31)=C2.

What is the InChIKey of CID 164975149?

The InChIKey is QDGQDXUMTDPMEY-VDSXBAMRSA-N. The full InChI is InChI=1S/C56H42N4O2S2.C52H50N4O2S4.2C50H42O4S2.2C41H30O4S2.C39H40N2O4S2.3C2H3F3.3C2H6/c57-28-32(29-58)44-36-14-4-6-16-38(36)50(61)40(44)24-34-26-42-46(54(34)18-8-1-9-19-54)48-52(63-42)53-49(56(48)22-12-3-13-23-56)47-43(64-53)27-35(55(47)20-10-2-11-21-55)25-41-45(33(30-59)31-60)37-15-5-7-17-39(37)51(41)62;1-3-20-57-38-24-34(22-32(28-53)29-54)59-46(38)36-26-40-42(50(36)14-8-5-9-15-50)44-48(61-40)49-45(52(44)18-12-7-13-19-52)43-41(62-49)27-37(51(43)16-10-6-11-17-51)47-39(58-21-4-2)25-35(60-47)23-33(30-55)31-56;51-42-32-16-6-4-14-30(32)34(44(42)53)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-31-15-5-7-17-33(31)43(52)45(35)54;51-42-30-14-4-5-15-31(30)43(52)34(42)24-28-26-36-38(48(28)18-8-1-9-19-48)40-46(55-36)47-41(50(40)22-12-3-13-23-50)39-37(56-47)27-29(49(39)20-10-2-11-21-49)25-35-44(53)32-16-6-7-17-33(32)45(35)54;1-39(2)19(15-25-21-11-7-9-13-23(21)33(42)35(25)44)17-27-29(39)31-37(46-27)38-32(41(31,5)6)30-28(47-38)18-20(40(30,3)4)16-26-22-12-8-10-14-24(22)34(43)36(26)45;1-39(2)19(15-25-33(42)21-11-7-8-12-22(21)34(25)43)17-27-29(39)31-37(46-27)38-32(41(31,5)6)30-28(47-38)18-20(40(30,3)4)16-26-35(44)23-13-9-10-14-24(23)36(26)45;1-37(2)23(40-29-31(42)17-11-7-8-12-18(17)32(29)43)15-21-25(37)27-35(46-21)36-28(39(27,5)6)26-22(47-36)16-24(38(26,3)4)41-30-33(44)19-13-9-10-14-20(19)34(30)45;3*1-2(3,4)5;3*1-2/h4-7,14-17,24-27H,1-3,8-13,18-23H2;22-27H,3-21H2,1-2H3;2*4-7,14-17,24-27H,1-3,8-13,18-23H2;2*7-18H,1-6H3;15-20H,7-14H2,1-6H3;3*1H3;3*1-2H3/b40-24-,41-25+;;34-24-,35-25-;;25-15-,26-16-;;;;;;;;.

What are the key properties of CID 164975149?

CID 164975149 has a molecular weight of 5609.28 g/mol, XLogP of 87.39, 22 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164975149 is sourced from PubChem (CID 164975149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).