CID 165015017

C252H180F10N22O22S16 — CID 165015017

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21
InChIInChI=1S/C52H32F4N2O6S2.C46H26N4O4S2.C44H32N2O2S6.C40H26O6S2.C32H24N6O2S2.C30H22N8O2S2.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;1-45(2)33-19-30-34(20-29(33)43-37(53-45)17-23(55-43)15-31-39(35(21-47)49-5)25-11-7-9-13-27(25)41(31)51)46(3,4)54-38-18-24(56-44(30)38)16-32-40(36(22-48)50-6)26-12-8-10-14-28(26)42(32)52;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-39(2)29-17-26-30(18-25(29)37-31(45-39)15-19(47-37)13-27-33(41)21-9-5-6-10-22(21)34(27)42)40(3,4)46-32-16-20(48-38(26)32)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34;1-33-26(34-2)38-28-37-25-23(42-28)19-14-20-18(13-21(19)30(40-25)11-7-4-8-12-30)22-24(39-29(20)9-5-3-6-10-29)36-27(41-22)35-17(15-31)16-32;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-20H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;5-18H,1-4H3;13-16H,3-12H2;13-14H,3-12H2;2*1H3;2*1-2H3/b;31-15-,32-16-,39-35+,40-36?;;;;;;;;
InChIKeyKGYLIARYQAUABS-CWNVDVTNSA-N
MW4571.40 g/mol
LogP67.30
Rot. Bonds12

About CID 165015017

CID 165015017 (PubChem CID 165015017) has the molecular formula C252H180F10N22O22S16 and a molecular weight of 4571.40 g/mol.

Molecular Properties

Compound NameCID 165015017
PubChem CID165015017
Molecular FormulaC252H180F10N22O22S16
Molecular Weight4571.40 g/mol
Exact Mass4566.90
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21
InChIInChI=1S/C52H32F4N2O6S2.C46H26N4O4S2.C44H32N2O2S6.C40H26O6S2.C32H24N6O2S2.C30H22N8O2S2.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;1-45(2)33-19-30-34(20-29(33)43-37(53-45)17-23(55-43)15-31-39(35(21-47)49-5)25-11-7-9-13-27(25)41(31)51)46(3,4)54-38-18-24(56-44(30)38)16-32-40(36(22-48)50-6)26-12-8-10-14-28(26)42(32)52;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-39(2)29-17-26-30(18-25(29)37-31(45-39)15-19(47-37)13-27-33(41)21-9-5-6-10-22(21)34(27)42)40(3,4)46-32-16-20(48-38(26)32)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34;1-33-26(34-2)38-28-37-25-23(42-28)19-14-20-18(13-21(19)30(40-25)11-7-4-8-12-30)22-24(39-29(20)9-5-3-6-10-29)36-27(41-22)35-17(15-31)16-32;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-20H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;5-18H,1-4H3;13-16H,3-12H2;13-14H,3-12H2;2*1H3;2*1-2H3/b;31-15-,32-16-,39-35+,40-36?;;;;;;;;
InChIKeyKGYLIARYQAUABS-CWNVDVTNSA-N
XLogP67.30
TPSA578.20 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds12
Heavy Atoms322
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004571.40
LogP ≤ 567.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 165015017?
The IUPAC name of CID 165015017 (CID 165015017) is not available.
What is the SMILES notation for CID 165015017?
The canonical SMILES for CID 165015017 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]C(=Cc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)nc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21.
What is the InChIKey of CID 165015017?
The InChIKey is KGYLIARYQAUABS-CWNVDVTNSA-N. The full InChI is InChI=1S/C52H32F4N2O6S2.C46H26N4O4S2.C44H32N2O2S6.C40H26O6S2.C32H24N6O2S2.C30H22N8O2S2.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;1-45(2)33-19-30-34(20-29(33)43-37(53-45)17-23(55-43)15-31-39(35(21-47)49-5)25-11-7-9-13-27(25)41(31)51)46(3,4)54-38-18-24(56-44(30)38)16-32-40(36(22-48)50-6)26-12-8-10-14-28(26)42(32)52;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-39(2)29-17-26-30(18-25(29)37-31(45-39)15-19(47-37)13-27-33(41)21-9-5-6-10-22(21)34(27)42)40(3,4)46-32-16-20(48-38(26)32)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-35-24(36-2)16-26-38-30-28(42-26)21-15-22-20(14-23(21)32(40-30)11-7-4-8-12-32)27-29(39-31(22)9-5-3-6-10-31)37-25(41-27)13-19(17-33)18-34;1-33-26(34-2)38-28-37-25-23(42-28)19-14-20-18(13-21(19)30(40-25)11-7-4-8-12-30)22-24(39-29(20)9-5-3-6-10-29)36-27(41-22)35-17(15-31)16-32;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-20H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;5-18H,1-4H3;13-16H,3-12H2;13-14H,3-12H2;2*1H3;2*1-2H3/b;31-15-,32-16-,39-35+,40-36?;;;;;;;;.
What are the key properties of CID 165015017?
CID 165015017 has a molecular weight of 4571.40 g/mol, XLogP of 67.30, 12 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165015017 is sourced from PubChem (CID 165015017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).