CID 164984691

C276H180F10N16O23S17 — CID 164984691

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c1OC21CCCCC1.[C-]#[N+]/C(C#N)=C\C1=Cc2sc3c4c(sc3c2C1(C)C)C=C(/C=C(\C#N)[N+]#[C-])C4(C)C.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C2(C)C)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C5(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3sc4c(c3s1)OC1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O
InChIInChI=1S/C48H32N4O2S2.C42H24N4O2S2.C42H32O4S2.C40H18N4O5S3.C36H18F4O5S3.C36H22O5S3.C24H16N4S2.2C2H3F3.2C2H6/c1-51-35(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-23-37-41(47(27)17-9-3-10-18-47)45-46(55-37)42-38(56-45)24-28(48(42)19-11-4-12-20-48)22-34-40(36(26-50)52-2)30-14-6-8-16-32(30)44(34)54;1-41(2)21(15-27-33(29(19-43)45-5)23-11-7-9-13-25(23)37(27)47)17-31-35(41)39-40(49-31)36-32(50-39)18-22(42(36,3)4)16-28-34(30(20-44)46-6)24-12-8-10-14-26(24)38(28)48;43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(45)27-13-5-6-14-28(27)38(30)46;1-43-29-14-24-25(15-30(29)44-2)35(48)27(34(24)47)11-21-13-31-38(51-21)36-39(52-31)37-28(40(49-36)6-4-3-5-7-40)12-20(50-37)10-26-32(45)22-8-18(16-41)19(17-42)9-23(22)33(26)46;37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44;37-28-22-10-4-2-8-20(22)24(30(28)39)14-18-16-26-33(42-18)35-32(41-36(26)12-6-1-7-13-36)34-27(44-35)17-19(43-34)15-25-21-9-3-5-11-23(21)29(38)31(25)40;1-23(2)13(7-15(11-25)27-5)9-17-19(23)21-22(29-17)20-18(30-21)10-14(24(20,3)4)8-16(12-26)28-6;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;7-10H,1-4H3;2*1H3;2*1-2H3/b33-21-,34-22-,39-35+,40-36?;27-15-,28-16-,33-29+,34-30?;;;;24-14-,25-15-;15-7-,16-8+;;;;
InChIKeyFZIMIFCJGMKNEL-KYUISXAMSA-N
MW4823.68 g/mol
LogP73.30
Rot. Bonds14

About CID 164984691

CID 164984691 (PubChem CID 164984691) has the molecular formula C276H180F10N16O23S17 and a molecular weight of 4823.68 g/mol.

Molecular Properties

Compound NameCID 164984691
PubChem CID164984691
Molecular FormulaC276H180F10N16O23S17
Molecular Weight4823.68 g/mol
Exact Mass4818.85
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c1OC21CCCCC1.[C-]#[N+]/C(C#N)=C\C1=Cc2sc3c4c(sc3c2C1(C)C)C=C(/C=C(\C#N)[N+]#[C-])C4(C)C.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C2(C)C)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C5(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3sc4c(c3s1)OC1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O
InChIInChI=1S/C48H32N4O2S2.C42H24N4O2S2.C42H32O4S2.C40H18N4O5S3.C36H18F4O5S3.C36H22O5S3.C24H16N4S2.2C2H3F3.2C2H6/c1-51-35(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-23-37-41(47(27)17-9-3-10-18-47)45-46(55-37)42-38(56-45)24-28(48(42)19-11-4-12-20-48)22-34-40(36(26-50)52-2)30-14-6-8-16-32(30)44(34)54;1-41(2)21(15-27-33(29(19-43)45-5)23-11-7-9-13-25(23)37(27)47)17-31-35(41)39-40(49-31)36-32(50-39)18-22(42(36,3)4)16-28-34(30(20-44)46-6)24-12-8-10-14-26(24)38(28)48;43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(45)27-13-5-6-14-28(27)38(30)46;1-43-29-14-24-25(15-30(29)44-2)35(48)27(34(24)47)11-21-13-31-38(51-21)36-39(52-31)37-28(40(49-36)6-4-3-5-7-40)12-20(50-37)10-26-32(45)22-8-18(16-41)19(17-42)9-23(22)33(26)46;37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44;37-28-22-10-4-2-8-20(22)24(30(28)39)14-18-16-26-33(42-18)35-32(41-36(26)12-6-1-7-13-36)34-27(44-35)17-19(43-34)15-25-21-9-3-5-11-23(21)29(38)31(25)40;1-23(2)13(7-15(11-25)27-5)9-17-19(23)21-22(29-17)20-18(30-21)10-14(24(20,3)4)8-16(12-26)28-6;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;7-10H,1-4H3;2*1H3;2*1-2H3/b33-21-,34-22-,39-35+,40-36?;27-15-,28-16-,33-29+,34-30?;;;;24-14-,25-15-;15-7-,16-8+;;;;
InChIKeyFZIMIFCJGMKNEL-KYUISXAMSA-N
XLogP73.30
TPSA594.29 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds14
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004823.68
LogP ≤ 573.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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Frequently Asked Questions

What is the IUPAC name of CID 164984691?
The IUPAC name of CID 164984691 (CID 164984691) is not available.
What is the SMILES notation for CID 164984691?
The canonical SMILES for CID 164984691 is CC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(C=C2C(=O)c3ccccc3C2=O)C52CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2cc3c(s2)-c2sc4cc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)sc4c2OC32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1sc3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc3c1OC21CCCCC1.[C-]#[N+]/C(C#N)=C\C1=Cc2sc3c4c(sc3c2C1(C)C)C=C(/C=C(\C#N)[N+]#[C-])C4(C)C.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C2(C)C)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C5(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c5c(sc4c3C23CCCCC3)C=C(/C=C2\C(=O)c3ccccc3\C2=C(\C#N)[N+]#[C-])C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3sc4c(c3s1)OC1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O.
What is the InChIKey of CID 164984691?
The InChIKey is FZIMIFCJGMKNEL-KYUISXAMSA-N. The full InChI is InChI=1S/C48H32N4O2S2.C42H24N4O2S2.C42H32O4S2.C40H18N4O5S3.C36H18F4O5S3.C36H22O5S3.C24H16N4S2.2C2H3F3.2C2H6/c1-51-35(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-23-37-41(47(27)17-9-3-10-18-47)45-46(55-37)42-38(56-45)24-28(48(42)19-11-4-12-20-48)22-34-40(36(26-50)52-2)30-14-6-8-16-32(30)44(34)54;1-41(2)21(15-27-33(29(19-43)45-5)23-11-7-9-13-25(23)37(27)47)17-31-35(41)39-40(49-31)36-32(50-39)18-22(42(36,3)4)16-28-34(30(20-44)46-6)24-12-8-10-14-26(24)38(28)48;43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-21-31-33(41(23)15-7-1-8-16-41)39-40(47-31)34-32(48-39)22-24(42(34)17-9-2-10-18-42)20-30-37(45)27-13-5-6-14-28(27)38(30)46;1-43-29-14-24-25(15-30(29)44-2)35(48)27(34(24)47)11-21-13-31-38(51-21)36-39(52-31)37-28(40(49-36)6-4-3-5-7-40)12-20(50-37)10-26-32(45)22-8-18(16-41)19(17-42)9-23(22)33(26)46;37-23-10-16-17(11-24(23)38)29(42)20(28(16)41)6-14-8-22-33(46-14)35-32(45-36(22)4-2-1-3-5-36)34-27(48-35)9-15(47-34)7-21-30(43)18-12-25(39)26(40)13-19(18)31(21)44;37-28-22-10-4-2-8-20(22)24(30(28)39)14-18-16-26-33(42-18)35-32(41-36(26)12-6-1-7-13-36)34-27(44-35)17-19(43-34)15-25-21-9-3-5-11-23(21)29(38)31(25)40;1-23(2)13(7-15(11-25)27-5)9-17-19(23)21-22(29-17)20-18(30-21)10-14(24(20,3)4)8-16(12-26)28-6;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;7-10H,1-4H3;2*1H3;2*1-2H3/b33-21-,34-22-,39-35+,40-36?;27-15-,28-16-,33-29+,34-30?;;;;24-14-,25-15-;15-7-,16-8+;;;;.
What are the key properties of CID 164984691?
CID 164984691 has a molecular weight of 4823.68 g/mol, XLogP of 73.30, 14 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164984691 is sourced from PubChem (CID 164984691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).