CID 165044817

C296H215F7N6O32S26 — CID 165044817

IUPAC—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2OC52CCCCC2)s1
InChIInChI=1S/C54H32F4O6S4.C54H36O6S4.C52H54N2O6S4.C48H33F3O6S4.C46H32O6S4.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(41(47-27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(48-42(34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;9-12,17-20H,3-8,13-16H2/b;;;30-18-,31-19-;29-19-,30-20-;23-17-,24-18+
InChIKeyJRZLURXHMSJXIA-ZFYYTJSNSA-N
MW5334.71 g/mol
LogP83.85
Rot. Bonds14

About CID 165044817

CID 165044817 (PubChem CID 165044817) has the molecular formula C296H215F7N6O32S26 and a molecular weight of 5334.71 g/mol.

Molecular Properties

Compound NameCID 165044817
PubChem CID165044817
Molecular FormulaC296H215F7N6O32S26
Molecular Weight5334.71 g/mol
Exact Mass5328.80
IUPAC Name—
SMILESCc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2OC52CCCCC2)s1
InChIInChI=1S/C54H32F4O6S4.C54H36O6S4.C52H54N2O6S4.C48H33F3O6S4.C46H32O6S4.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(41(47-27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(48-42(34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;9-12,17-20H,3-8,13-16H2/b;;;30-18-,31-19-;29-19-,30-20-;23-17-,24-18+
InChIKeyJRZLURXHMSJXIA-ZFYYTJSNSA-N
XLogP83.85
TPSA533.18 Ų
H-Bond Donors
H-Bond Acceptors62
Rotatable Bonds14
Heavy Atoms367
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005334.71
LogP ≤ 583.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1062

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Frequently Asked Questions

What is the IUPAC name of CID 165044817?
The IUPAC name of CID 165044817 (CID 165044817) is not available.
What is the SMILES notation for CID 165044817?
The canonical SMILES for CID 165044817 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3cc(C(F)(F)F)ccc32)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6cc(F)c(F)cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C4CC6CCCCC6CC4C3=O)cc2OC52CCCCC2)C(=O)C2CC3CCCCC3CC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3c4c(sc3c1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1OC41CCCCC1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2C2(CCCCC2)O3)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2OC52CCCCC2)s1.
What is the InChIKey of CID 165044817?
The InChIKey is JRZLURXHMSJXIA-ZFYYTJSNSA-N. The full InChI is InChI=1S/C54H32F4O6S4.C54H36O6S4.C52H54N2O6S4.C48H33F3O6S4.C46H32O6S4.C42H28N4O2S6/c55-35-15-23-11-29-30(12-24(23)16-36(35)56)44(60)33(43(29)59)19-27-21-39-47(65-27)49-41(53(63-39)7-3-1-4-8-53)51-52(67-49)42-50(68-51)48-40(64-54(42)9-5-2-6-10-54)22-28(66-48)20-34-45(61)31-13-25-17-37(57)38(58)18-26(25)14-32(31)46(34)62;55-43-33-19-27-11-3-4-12-28(27)20-34(33)44(56)37(43)23-31-25-39-47(61-31)49-41(53(59-39)15-7-1-8-16-53)51-52(63-49)42-50(64-51)48-40(60-54(42)17-9-2-10-18-54)26-32(62-48)24-38-45(57)35-21-29-13-5-6-14-30(29)22-36(35)46(38)58;55-41-29-19-25-11-3-4-12-26(25)20-30(29)42(56)39(41)53-35-23-33-45(61-35)47-37(51(59-33)15-7-1-8-16-51)49-50(63-47)38-48(64-49)46-34(60-52(38)17-9-2-10-18-52)24-36(62-46)54-40-43(57)31-21-27-13-5-6-14-28(27)22-32(31)44(40)58;1-22-8-10-26-28(16-22)36(52)38(54)30(26)18-24-20-32-40(58-24)42-34(46(56-32)12-4-2-5-13-46)44-45(60-42)35-43(61-44)41-33(57-47(35)14-6-3-7-15-47)21-25(59-41)19-31-27-11-9-23(48(49,50)51)17-29(27)37(53)39(31)55;47-35-27-13-5-3-11-25(27)29(37(35)49)19-23-21-31-39(53-23)41-33(45(51-31)15-7-1-8-16-45)43-44(55-41)34-42(56-43)40-32(52-46(34)17-9-2-10-18-46)22-24(54-40)20-30-26-12-4-6-14-28(26)36(48)38(30)50;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(41(47-27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(48-42(34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2/h11-22H,1-10H2;3-6,11-14,19-26H,1-2,7-10,15-18H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;9-12,17-20H,3-8,13-16H2/b;;;30-18-,31-19-;29-19-,30-20-;23-17-,24-18+.
What are the key properties of CID 165044817?
CID 165044817 has a molecular weight of 5334.71 g/mol, XLogP of 83.85, 14 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165044817 is sourced from PubChem (CID 165044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).