CID 164953564

C192H164F6N10O18S14 — CID 164953564

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(/C=C(/C#N)[N+]#[C-])cc3OCCC)cc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC42CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C52H34N4O4S2.C48H42N4O4S4.C46H34O6S2.C38H36N2O4S6.2C2H3F3.2C2H6/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-43-49(61-29)35-25-40-36(26-39(35)51(59-43)17-9-3-10-18-51)50-44(60-52(40)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;1-6-18-53-36-21-30(20-29(28-49)50-3)57-45(36)40-26-38-43(59-40)32-24-35-33(25-34(32)47(55-38)14-10-8-11-15-47)44-39(56-48(35)16-12-9-13-17-48)27-41(60-44)46-37(54-19-7-2)22-31(58-46)23-42(51-4)52-5;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-26H,3-4,9-12,17-20H2;20-27H,6-19H2,1-2H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;2*1H3;2*1-2H3/b37-21-,38-22-,45-41+,46-42?;29-20-;;29-17+,30-18+;;;;
InChIKeyAVZFTTAXAMSWME-DBENHPQGSA-N
MW3462.40 g/mol
LogP55.37
Rot. Bonds18

About CID 164953564

CID 164953564 (PubChem CID 164953564) has the molecular formula C192H164F6N10O18S14 and a molecular weight of 3462.40 g/mol.

Molecular Properties

Compound NameCID 164953564
PubChem CID164953564
Molecular FormulaC192H164F6N10O18S14
Molecular Weight3462.40 g/mol
Exact Mass3458.82
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(/C=C(/C#N)[N+]#[C-])cc3OCCC)cc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC42CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C52H34N4O4S2.C48H42N4O4S4.C46H34O6S2.C38H36N2O4S6.2C2H3F3.2C2H6/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-43-49(61-29)35-25-40-36(26-39(35)51(59-43)17-9-3-10-18-51)50-44(60-52(40)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;1-6-18-53-36-21-30(20-29(28-49)50-3)57-45(36)40-26-38-43(59-40)32-24-35-33(25-34(32)47(55-38)14-10-8-11-15-47)44-39(56-48(35)16-12-9-13-17-48)27-41(60-44)46-37(54-19-7-2)22-31(58-46)23-42(51-4)52-5;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-26H,3-4,9-12,17-20H2;20-27H,6-19H2,1-2H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;2*1H3;2*1-2H3/b37-21-,38-22-,45-41+,46-42?;29-20-;;29-17+,30-18+;;;;
InChIKeyAVZFTTAXAMSWME-DBENHPQGSA-N
XLogP55.37
TPSA328.51 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003462.40
LogP ≤ 555.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164953564?
The IUPAC name of CID 164953564 (CID 164953564) is not available.
What is the SMILES notation for CID 164953564?
The canonical SMILES for CID 164953564 is CC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(/C=C(/C#N)[N+]#[C-])cc3OCCC)cc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC42CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164953564?
The InChIKey is AVZFTTAXAMSWME-DBENHPQGSA-N. The full InChI is InChI=1S/C52H34N4O4S2.C48H42N4O4S4.C46H34O6S2.C38H36N2O4S6.2C2H3F3.2C2H6/c1-55-41(27-53)45-31-13-5-7-15-33(31)47(57)37(45)21-29-23-43-49(61-29)35-25-40-36(26-39(35)51(59-43)17-9-3-10-18-51)50-44(60-52(40)19-11-4-12-20-52)24-30(62-50)22-38-46(42(28-54)56-2)32-14-6-8-16-34(32)48(38)58;1-6-18-53-36-21-30(20-29(28-49)50-3)57-45(36)40-26-38-43(59-40)32-24-35-33(25-34(32)47(55-38)14-10-8-11-15-47)44-39(56-48(35)16-12-9-13-17-48)27-41(60-44)46-37(54-19-7-2)22-31(58-46)23-42(51-4)52-5;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-26H,3-4,9-12,17-20H2;20-27H,6-19H2,1-2H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;2*1H3;2*1-2H3/b37-21-,38-22-,45-41+,46-42?;29-20-;;29-17+,30-18+;;;;.
What are the key properties of CID 164953564?
CID 164953564 has a molecular weight of 3462.40 g/mol, XLogP of 55.37, 18 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164953564 is sourced from PubChem (CID 164953564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).