CID 164975866

C239H174F6N14O28S10 — CID 164975866

IUPAC—
SMILESC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)nc21)OC(C)(C)c1nc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4ccccc4C2=O)sc1-3.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C60H40N2O6S2.C50H32N6O4S2.C44H32N2O6S2.2C38H24N2O6S2.2C2H3F3.2C2H6.CH4/c63-51-39-23-35-19-31-11-3-4-12-32(31)20-36(35)24-40(39)52(64)45(51)29-49-61-57-55(69-49)43-28-48-44(27-47(43)67-59(57)15-7-1-8-16-59)56-58(60(68-48)17-9-2-10-18-60)62-50(70-56)30-46-53(65)41-25-37-21-33-13-5-6-14-34(33)22-38(37)26-42(41)54(46)66;1-54-36(26-53)42-29-13-5-7-15-31(29)44(58)35(42)23-40-56-48-46(62-40)33-21-37-32(20-38(33)60-50(48)18-10-3-11-19-50)45-47(49(59-37)16-8-2-9-17-49)55-39(61-45)22-34-41(27(24-51)25-52)28-12-4-6-14-30(28)43(34)57;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)51-43(41)15-7-1-8-16-43)40-42(44(52-32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-37(2)35-33(47-27(39-35)15-21-17-9-5-7-11-19(17)29(41)31(21)43)23-14-26-24(13-25(23)45-37)34-36(38(3,4)46-26)40-28(48-34)16-22-18-10-6-8-12-20(18)30(42)32(22)44;1-37(2)35-33(47-27(39-35)15-23-29(41)17-9-5-6-10-18(17)30(23)42)21-14-26-22(13-25(21)45-37)34-36(38(3,4)46-26)40-28(48-34)16-24-31(43)19-11-7-8-12-20(19)32(24)44;2*1-2(3,4)5;2*1-2;/h3-6,11-14,19-30H,1-2,7-10,15-18H2;4-7,12-15,20-23H,2-3,8-11,16-19H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;2*5-16H,1-4H3;2*1H3;2*1-2H3;1H4/b;34-22-,35-23-,42-36?;;21-15-,22-16-;;;;;;
InChIKeyDTQDLSZFVAHMKJ-LTJLHWEWSA-N
MW4124.75 g/mol
LogP57.83
Rot. Bonds10

About CID 164975866

CID 164975866 (PubChem CID 164975866) has the molecular formula C239H174F6N14O28S10 and a molecular weight of 4124.75 g/mol.

Molecular Properties

Compound NameCID 164975866
PubChem CID164975866
Molecular FormulaC239H174F6N14O28S10
Molecular Weight4124.75 g/mol
Exact Mass4120.97
IUPAC Name—
SMILESC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)nc21)OC(C)(C)c1nc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4ccccc4C2=O)sc1-3.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C60H40N2O6S2.C50H32N6O4S2.C44H32N2O6S2.2C38H24N2O6S2.2C2H3F3.2C2H6.CH4/c63-51-39-23-35-19-31-11-3-4-12-32(31)20-36(35)24-40(39)52(64)45(51)29-49-61-57-55(69-49)43-28-48-44(27-47(43)67-59(57)15-7-1-8-16-59)56-58(60(68-48)17-9-2-10-18-60)62-50(70-56)30-46-53(65)41-25-37-21-33-13-5-6-14-34(33)22-38(37)26-42(41)54(46)66;1-54-36(26-53)42-29-13-5-7-15-31(29)44(58)35(42)23-40-56-48-46(62-40)33-21-37-32(20-38(33)60-50(48)18-10-3-11-19-50)45-47(49(59-37)16-8-2-9-17-49)55-39(61-45)22-34-41(27(24-51)25-52)28-12-4-6-14-30(28)43(34)57;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)51-43(41)15-7-1-8-16-43)40-42(44(52-32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-37(2)35-33(47-27(39-35)15-21-17-9-5-7-11-19(17)29(41)31(21)43)23-14-26-24(13-25(23)45-37)34-36(38(3,4)46-26)40-28(48-34)16-22-18-10-6-8-12-20(18)30(42)32(22)44;1-37(2)35-33(47-27(39-35)15-23-29(41)17-9-5-6-10-18(17)30(23)42)21-14-26-22(13-25(21)45-37)34-36(38(3,4)46-26)40-28(48-34)16-24-31(43)19-11-7-8-12-20(19)32(24)44;2*1-2(3,4)5;2*1-2;/h3-6,11-14,19-30H,1-2,7-10,15-18H2;4-7,12-15,20-23H,2-3,8-11,16-19H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;2*5-16H,1-4H3;2*1H3;2*1-2H3;1H4/b;34-22-,35-23-,42-36?;;21-15-,22-16-;;;;;;
InChIKeyDTQDLSZFVAHMKJ-LTJLHWEWSA-N
XLogP57.83
TPSA604.19 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds10
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004124.75
LogP ≤ 557.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 164975866?
The IUPAC name of CID 164975866 (CID 164975866) is not available.
What is the SMILES notation for CID 164975866?
The canonical SMILES for CID 164975866 is C.CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)nc21)OC(C)(C)c1nc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c4ccccc4C2=O)sc1-3.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.
What is the InChIKey of CID 164975866?
The InChIKey is DTQDLSZFVAHMKJ-LTJLHWEWSA-N. The full InChI is InChI=1S/C60H40N2O6S2.C50H32N6O4S2.C44H32N2O6S2.2C38H24N2O6S2.2C2H3F3.2C2H6.CH4/c63-51-39-23-35-19-31-11-3-4-12-32(31)20-36(35)24-40(39)52(64)45(51)29-49-61-57-55(69-49)43-28-48-44(27-47(43)67-59(57)15-7-1-8-16-59)56-58(60(68-48)17-9-2-10-18-60)62-50(70-56)30-46-53(65)41-25-37-21-33-13-5-6-14-34(33)22-38(37)26-42(41)54(46)66;1-54-36(26-53)42-29-13-5-7-15-31(29)44(58)35(42)23-40-56-48-46(62-40)33-21-37-32(20-38(33)60-50(48)18-10-3-11-19-50)45-47(49(59-37)16-8-2-9-17-49)55-39(61-45)22-34-41(27(24-51)25-52)28-12-4-6-14-30(28)43(34)57;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)51-43(41)15-7-1-8-16-43)40-42(44(52-32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-37(2)35-33(47-27(39-35)15-21-17-9-5-7-11-19(17)29(41)31(21)43)23-14-26-24(13-25(23)45-37)34-36(38(3,4)46-26)40-28(48-34)16-22-18-10-6-8-12-20(18)30(42)32(22)44;1-37(2)35-33(47-27(39-35)15-23-29(41)17-9-5-6-10-18(17)30(23)42)21-14-26-22(13-25(21)45-37)34-36(38(3,4)46-26)40-28(48-34)16-24-31(43)19-11-7-8-12-20(19)32(24)44;2*1-2(3,4)5;2*1-2;/h3-6,11-14,19-30H,1-2,7-10,15-18H2;4-7,12-15,20-23H,2-3,8-11,16-19H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;2*5-16H,1-4H3;2*1H3;2*1-2H3;1H4/b;34-22-,35-23-,42-36?;;21-15-,22-16-;;;;;;.
What are the key properties of CID 164975866?
CID 164975866 has a molecular weight of 4124.75 g/mol, XLogP of 57.83, 10 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164975866 is sourced from PubChem (CID 164975866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).