CID 165106756

C241H199F3N12O30S10 — CID 165106756

IUPAC—
SMILESCC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c3ccccc3C2=O)sc14.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc21)OC(C)(C)c1nc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2CO3)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc2OC52CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C1(CCCCC1)O3)c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O
InChIInChI=1S/C54H34N4O6S2.C50H38O6S2.C48H50N4O6S2.C43H40N2O6S2.C42H28N2O6S2.C2H3F3.C2H6/c1-57-43-23-35-36(24-44(43)58-2)50(62)40(49(35)61)20-32-22-46-52(66-32)38-14-28-17-41-37(13-27(28)18-42(38)54(64-46)11-7-4-8-12-54)51-45(63-53(41)9-5-3-6-10-53)21-31(65-51)19-39-47(59)33-15-29(25-55)30(26-56)16-34(33)48(39)60;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-47(2)43-41(59-45(51-43)49-35-37(53)27-13-21-9-5-6-10-22(21)14-28(27)38(35)54)31-17-26-20-34-32(18-25(26)19-33(31)57-47)42-44(48(3,4)58-34)52-46(60-42)50-36-39(55)29-15-23-11-7-8-12-24(23)16-30(29)40(36)56;46-37-24-8-2-3-9-25(24)38(47)35(37)44-33-18-31-41(52-33)28-15-22-17-30-29(16-21(22)14-23(28)20-50-31)42-32(51-43(30)12-6-1-7-13-43)19-34(53-42)45-36-39(48)26-10-4-5-11-27(26)40(36)49;1-41(2)39-37(51-31(43-39)17-27-33(45)21-9-5-6-10-22(21)34(27)46)25-13-20-16-30-26(14-19(20)15-29(25)49-41)38-40(42(3,4)50-30)44-32(52-38)18-28-35(47)23-11-7-8-12-24(23)36(28)48;1-2(3,4)5;1-2/h13-24,27-28H,3-12H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;17-30H,5-16H2,1-4H3;14-19,21-22,24-27H,1-13,20H2;5-20H,1-4H3;1H3;1-2H3
InChIKeyKJWUSNLMPKLKNN-UHFFFAOYSA-N
MW4120.96 g/mol
LogP53.68
Rot. Bonds10

About CID 165106756

CID 165106756 (PubChem CID 165106756) has the molecular formula C241H199F3N12O30S10 and a molecular weight of 4120.96 g/mol.

Molecular Properties

Compound NameCID 165106756
PubChem CID165106756
Molecular FormulaC241H199F3N12O30S10
Molecular Weight4120.96 g/mol
Exact Mass4117.16
IUPAC Name—
SMILESCC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c3ccccc3C2=O)sc14.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc21)OC(C)(C)c1nc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2CO3)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc2OC52CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C1(CCCCC1)O3)c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O
InChIInChI=1S/C54H34N4O6S2.C50H38O6S2.C48H50N4O6S2.C43H40N2O6S2.C42H28N2O6S2.C2H3F3.C2H6/c1-57-43-23-35-36(24-44(43)58-2)50(62)40(49(35)61)20-32-22-46-52(66-32)38-14-28-17-41-37(13-27(28)18-42(38)54(64-46)11-7-4-8-12-54)51-45(63-53(41)9-5-3-6-10-53)21-31(65-51)19-39-47(59)33-15-29(25-55)30(26-56)16-34(33)48(39)60;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-47(2)43-41(59-45(51-43)49-35-37(53)27-13-21-9-5-6-10-22(21)14-28(27)38(35)54)31-17-26-20-34-32(18-25(26)19-33(31)57-47)42-44(48(3,4)58-34)52-46(60-42)50-36-39(55)29-15-23-11-7-8-12-24(23)16-30(29)40(36)56;46-37-24-8-2-3-9-25(24)38(47)35(37)44-33-18-31-41(52-33)28-15-22-17-30-29(16-21(22)14-23(28)20-50-31)42-32(51-43(30)12-6-1-7-13-43)19-34(53-42)45-36-39(48)26-10-4-5-11-27(26)40(36)49;1-41(2)39-37(51-31(43-39)17-27-33(45)21-9-5-6-10-22(21)34(27)46)25-13-20-16-30-26(14-19(20)15-29(25)49-41)38-40(42(3,4)50-30)44-32(52-38)18-28-35(47)23-11-7-8-12-24(23)36(28)48;1-2(3,4)5;1-2/h13-24,27-28H,3-12H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;17-30H,5-16H2,1-4H3;14-19,21-22,24-27H,1-13,20H2;5-20H,1-4H3;1H3;1-2H3
InChIKeyKJWUSNLMPKLKNN-UHFFFAOYSA-N
XLogP53.68
TPSA591.00 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds10
Heavy Atoms296
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004120.96
LogP ≤ 553.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 165106756?
The IUPAC name of CID 165106756 (CID 165106756) is not available.
What is the SMILES notation for CID 165106756?
The canonical SMILES for CID 165106756 is CC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)nc21)OC(C)(C)c1nc(C=C2C(=O)c3ccccc3C2=O)sc14.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc21)OC(C)(C)c1nc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2CO3)c2sc(N=C3C(=O)C4CCCCC4C3=O)cc2OC52CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)C1=CC4C=C5C(=CC4C=C1C1(CCCCC1)O3)c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1OC51CCCCC1)C2=O.
What is the InChIKey of CID 165106756?
The InChIKey is KJWUSNLMPKLKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4O6S2.C50H38O6S2.C48H50N4O6S2.C43H40N2O6S2.C42H28N2O6S2.C2H3F3.C2H6/c1-57-43-23-35-36(24-44(43)58-2)50(62)40(49(35)61)20-32-22-46-52(66-32)38-14-28-17-41-37(13-27(28)18-42(38)54(64-46)11-7-4-8-12-54)51-45(63-53(41)9-5-3-6-10-53)21-31(65-51)19-39-47(59)33-15-29(25-55)30(26-56)16-34(33)48(39)60;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-47(2)43-41(59-45(51-43)49-35-37(53)27-13-21-9-5-6-10-22(21)14-28(27)38(35)54)31-17-26-20-34-32(18-25(26)19-33(31)57-47)42-44(48(3,4)58-34)52-46(60-42)50-36-39(55)29-15-23-11-7-8-12-24(23)16-30(29)40(36)56;46-37-24-8-2-3-9-25(24)38(47)35(37)44-33-18-31-41(52-33)28-15-22-17-30-29(16-21(22)14-23(28)20-50-31)42-32(51-43(30)12-6-1-7-13-43)19-34(53-42)45-36-39(48)26-10-4-5-11-27(26)40(36)49;1-41(2)39-37(51-31(43-39)17-27-33(45)21-9-5-6-10-22(21)34(27)46)25-13-20-16-30-26(14-19(20)15-29(25)49-41)38-40(42(3,4)50-30)44-32(52-38)18-28-35(47)23-11-7-8-12-24(23)36(28)48;1-2(3,4)5;1-2/h13-24,27-28H,3-12H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;17-30H,5-16H2,1-4H3;14-19,21-22,24-27H,1-13,20H2;5-20H,1-4H3;1H3;1-2H3.
What are the key properties of CID 165106756?
CID 165106756 has a molecular weight of 4120.96 g/mol, XLogP of 53.68, 10 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165106756 is sourced from PubChem (CID 165106756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).