CID 165005739

C246H185F7N16O19S16 — CID 165005739

IUPAC—
SMILESCC.CC(F)(F)F.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)cc2OC42CCCCC2)CCC1.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-]
InChIInChI=1S/C54H34F4O6S2.C46H34O2S6.C44H38N4O2S2.C34H26N4O2S2.C32H24N6O2S2.C32H20N2O5S2.C2H3F3.C2H6/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62;49-39-27-11-3-4-12-28(27)40(50)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(47-37)15-7-1-8-16-45)44-38(48-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(51)29-13-5-6-14-30(29)42(34)52;1-47-35(25-45)27-11-9-13-29(19-27)39-23-37-41(51-39)31-21-34-32(22-33(31)43(49-37)15-5-3-6-16-43)42-38(50-44(34)17-7-4-8-18-44)24-40(52-42)30-14-10-12-28(20-30)36(26-46)48-2;1-37-30(38-2)16-23-15-29-32(42-23)25-18-26-24(17-27(25)34(40-29)11-7-4-8-12-34)31-28(39-33(26)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-25-29(42-27)21-14-22-20(13-23(21)32(40-25)11-7-4-8-12-32)28-24(39-31(22)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34;35-24-16-8-2-3-9-17(16)25(36)20(24)14-22-33-30-28(40-22)29-31(39-32(30)12-6-1-7-13-32)34-23(41-29)15-21-26(37)18-10-4-5-11-19(18)27(21)38;1-2(3,4)5;1-2/h11-24H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;19-24H,3-18H2;13-18H,3-12H2;13-16H,3-12H2;2-5,8-11,14-15H,1,6-7,12-13H2;1H3;1-2H3/b;;35-27-,36-28+;;;;;
InChIKeyIXXMQFFIQGCYHC-ZRFQMPTJSA-N
MW4315.34 g/mol
LogP68.47
Rot. Bonds12

About CID 165005739

CID 165005739 (PubChem CID 165005739) has the molecular formula C246H185F7N16O19S16 and a molecular weight of 4315.34 g/mol.

Molecular Properties

Compound NameCID 165005739
PubChem CID165005739
Molecular FormulaC246H185F7N16O19S16
Molecular Weight4315.34 g/mol
Exact Mass4310.94
IUPAC Name—
SMILESCC.CC(F)(F)F.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)cc2OC42CCCCC2)CCC1.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-]
InChIInChI=1S/C54H34F4O6S2.C46H34O2S6.C44H38N4O2S2.C34H26N4O2S2.C32H24N6O2S2.C32H20N2O5S2.C2H3F3.C2H6/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62;49-39-27-11-3-4-12-28(27)40(50)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(47-37)15-7-1-8-16-45)44-38(48-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(51)29-13-5-6-14-30(29)42(34)52;1-47-35(25-45)27-11-9-13-29(19-27)39-23-37-41(51-39)31-21-34-32(22-33(31)43(49-37)15-5-3-6-16-43)42-38(50-44(34)17-7-4-8-18-44)24-40(52-42)30-14-10-12-28(20-30)36(26-46)48-2;1-37-30(38-2)16-23-15-29-32(42-23)25-18-26-24(17-27(25)34(40-29)11-7-4-8-12-34)31-28(39-33(26)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-25-29(42-27)21-14-22-20(13-23(21)32(40-25)11-7-4-8-12-32)28-24(39-31(22)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34;35-24-16-8-2-3-9-17(16)25(36)20(24)14-22-33-30-28(40-22)29-31(39-32(30)12-6-1-7-13-32)34-23(41-29)15-21-26(37)18-10-4-5-11-19(18)27(21)38;1-2(3,4)5;1-2/h11-24H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;19-24H,3-18H2;13-18H,3-12H2;13-16H,3-12H2;2-5,8-11,14-15H,1,6-7,12-13H2;1H3;1-2H3/b;;35-27-,36-28+;;;;;
InChIKeyIXXMQFFIQGCYHC-ZRFQMPTJSA-N
XLogP68.47
TPSA457.49 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds12
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004315.34
LogP ≤ 568.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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Frequently Asked Questions

What is the IUPAC name of CID 165005739?
The IUPAC name of CID 165005739 (CID 165005739) is not available.
What is the SMILES notation for CID 165005739?
The canonical SMILES for CID 165005739 is CC.CC(F)(F)F.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2nc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)nc2C2(CCCCC2)O3)C(=O)c2ccccc21.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2OC42CCCCC2)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C1\C=C(c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)cc2OC42CCCCC2)CCC1.[C-]#[N+]C(=Cc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(C=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-].[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(N=C(C#N)C#N)cc1OC31CCCCC1)[N+]#[C-].
What is the InChIKey of CID 165005739?
The InChIKey is IXXMQFFIQGCYHC-ZRFQMPTJSA-N. The full InChI is InChI=1S/C54H34F4O6S2.C46H34O2S6.C44H38N4O2S2.C34H26N4O2S2.C32H24N6O2S2.C32H20N2O5S2.C2H3F3.C2H6/c55-41-15-25-11-31-32(12-26(25)16-42(41)56)48(60)37(47(31)59)19-29-21-45-51(65-29)35-24-40-36(23-39(35)53(63-45)7-3-1-4-8-53)52-46(64-54(40)9-5-2-6-10-54)22-30(66-52)20-38-49(61)33-13-27-17-43(57)44(58)18-28(27)14-34(33)50(38)62;49-39-27-11-3-4-12-28(27)40(50)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(47-37)15-7-1-8-16-45)44-38(48-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(51)29-13-5-6-14-30(29)42(34)52;1-47-35(25-45)27-11-9-13-29(19-27)39-23-37-41(51-39)31-21-34-32(22-33(31)43(49-37)15-5-3-6-16-43)42-38(50-44(34)17-7-4-8-18-44)24-40(52-42)30-14-10-12-28(20-30)36(26-46)48-2;1-37-30(38-2)16-23-15-29-32(42-23)25-18-26-24(17-27(25)34(40-29)11-7-4-8-12-34)31-28(39-33(26)9-5-3-6-10-33)14-22(41-31)13-21(19-35)20-36;1-35-30(36-2)38-27-16-25-29(42-27)21-14-22-20(13-23(21)32(40-25)11-7-4-8-12-32)28-24(39-31(22)9-5-3-6-10-31)15-26(41-28)37-19(17-33)18-34;35-24-16-8-2-3-9-17(16)25(36)20(24)14-22-33-30-28(40-22)29-31(39-32(30)12-6-1-7-13-32)34-23(41-29)15-21-26(37)18-10-4-5-11-19(18)27(21)38;1-2(3,4)5;1-2/h11-24H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;19-24H,3-18H2;13-18H,3-12H2;13-16H,3-12H2;2-5,8-11,14-15H,1,6-7,12-13H2;1H3;1-2H3/b;;35-27-,36-28+;;;;;.
What are the key properties of CID 165005739?
CID 165005739 has a molecular weight of 4315.34 g/mol, XLogP of 68.47, 12 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165005739 is sourced from PubChem (CID 165005739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).