CID 164949708

C226H189F7N14O30S10 — CID 164949708

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)nc2OC42CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1OC31CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)nc1OC31CCCCC1
InChIInChI=1S/C50H54N4O6S2.C46H33F3N2O6S2.C44H28F4N2O6S2.C44H32N2O6S2.C42H42N4O6S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(57-31)25-16-28-26(15-27(25)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;47-35-25-13-5-3-11-23(25)27(37(35)49)21-33-45-41-39(53-33)29-20-32-30(19-31(29)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-28-24-12-4-6-14-26(24)36(48)38(28)50;47-31-21-11-3-4-12-22(21)32(48)29(31)43-39-45-37-35(53-39)25-20-28-26(19-27(25)41(51-37)15-7-1-8-16-41)36-38(52-42(28)17-9-2-10-18-42)46-40(54-36)44-30-33(49)23-13-5-6-14-24(23)34(30)50/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2/b;28-20-,29-21-;23-17-,24-18-;27-21-,28-22-;
InChIKeyDNYRCFNJORSXRT-ZQAPEAFTSA-N
MW4034.72 g/mol
LogP51.08
Rot. Bonds10

About CID 164949708

CID 164949708 (PubChem CID 164949708) has the molecular formula C226H189F7N14O30S10 and a molecular weight of 4034.72 g/mol.

Molecular Properties

Compound NameCID 164949708
PubChem CID164949708
Molecular FormulaC226H189F7N14O30S10
Molecular Weight4034.72 g/mol
Exact Mass4031.08
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)nc2OC42CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1OC31CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)nc1OC31CCCCC1
InChIInChI=1S/C50H54N4O6S2.C46H33F3N2O6S2.C44H28F4N2O6S2.C44H32N2O6S2.C42H42N4O6S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(57-31)25-16-28-26(15-27(25)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;47-35-25-13-5-3-11-23(25)27(37(35)49)21-33-45-41-39(53-33)29-20-32-30(19-31(29)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-28-24-12-4-6-14-26(24)36(48)38(28)50;47-31-21-11-3-4-12-22(21)32(48)29(31)43-39-45-37-35(53-39)25-20-28-26(19-27(25)41(51-37)15-7-1-8-16-41)36-38(52-42(28)17-9-2-10-18-42)46-40(54-36)44-30-33(49)23-13-5-6-14-24(23)34(30)50/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2/b;28-20-,29-21-;23-17-,24-18-;27-21-,28-22-;
InChIKeyDNYRCFNJORSXRT-ZQAPEAFTSA-N
XLogP51.08
TPSA612.04 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds10
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004034.72
LogP ≤ 551.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 164949708?
The IUPAC name of CID 164949708 (CID 164949708) is not available.
What is the SMILES notation for CID 164949708?
The canonical SMILES for CID 164949708 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CCCCC5C3=O)nc2OC42CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4c(F)cc(F)cc42)nc1OC31CCCCC1.O=C1C(=O)c2ccccc2/C1=C/c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)nc1OC31CCCCC1.
What is the InChIKey of CID 164949708?
The InChIKey is DNYRCFNJORSXRT-ZQAPEAFTSA-N. The full InChI is InChI=1S/C50H54N4O6S2.C46H33F3N2O6S2.C44H28F4N2O6S2.C44H32N2O6S2.C42H42N4O6S2/c55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;45-19-11-21-23(35(51)37(53)33(21)29(47)13-19)17-31-49-41-39(57-31)25-16-28-26(15-27(25)43(55-41)7-3-1-4-8-43)40-42(56-44(28)9-5-2-6-10-44)50-32(58-40)18-24-22-12-20(46)14-30(48)34(22)38(54)36(24)52;47-35-25-13-5-3-11-23(25)27(37(35)49)21-33-45-41-39(53-33)29-20-32-30(19-31(29)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-28-24-12-4-6-14-26(24)36(48)38(28)50;47-31-21-11-3-4-12-22(21)32(48)29(31)43-39-45-37-35(53-39)25-20-28-26(19-27(25)41(51-37)15-7-1-8-16-41)36-38(52-42(28)17-9-2-10-18-42)46-40(54-36)44-30-33(49)23-13-5-6-14-24(23)34(30)50/h23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;11-18H,1-10H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2/b;28-20-,29-21-;23-17-,24-18-;27-21-,28-22-;.
What are the key properties of CID 164949708?
CID 164949708 has a molecular weight of 4034.72 g/mol, XLogP of 51.08, 10 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164949708 is sourced from PubChem (CID 164949708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).