CID 164948485

C280H224F4N28O8S16 — CID 164948485

IUPAC—
SMILESO=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)sc2-4)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(C=C(C#N)C#N)=C3.[C-]#[N+]/C(C#N)=C1\C=C(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)sc2-4)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)sc2-4)s1.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(N=C(C#N)C#N)=C3
InChIInChI=1S/C48H28F4N4O2S2.C48H32N4O2S2.C48H54N2O4S2.C40H36N4S2.C38H28N4S4.C30H24N4S2.C28H22N6S2/c1-55-36(21-53)39-25-17-32(49)34(51)19-27(25)43(57)29(39)13-23-14-38-41(47(23)9-5-3-6-10-47)42-46(60-38)45-31(48(42)11-7-4-8-12-48)16-24(59-45)15-30-40(37(22-54)56-2)26-18-33(50)35(52)20-28(26)44(30)58;1-51-36(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-22-38-41(47(27)17-9-3-10-18-47)42-46(56-38)45-35(48(42)19-11-4-12-20-48)24-28(55-45)23-34-40(37(26-50)52-2)30-14-6-8-16-32(30)44(34)54;51-41-29-19-25-11-3-4-12-26(25)20-30(29)42(52)39(41)49-35-24-34-37(48(35)17-9-2-10-18-48)38-46(55-34)45-33(47(38)15-7-1-8-16-47)23-36(56-45)50-40-43(53)31-21-27-13-5-6-14-28(27)22-32(31)44(40)54;1-43-31(23-41)26-12-9-11-25(19-26)29-21-34-35(39(29)15-5-3-6-16-39)36-38(46-34)37-30(40(36)17-7-4-8-18-40)22-33(45-37)28-14-10-13-27(20-28)32(24-42)44-2;1-41-23(21-39)17-25-9-11-29(43-25)27-19-32-33(37(27)13-5-3-6-14-37)34-36(46-32)35-28(38(34)15-7-4-8-16-38)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2;1-34-21(18-33)14-22-15-23-27(35-22)28-26(30(23)10-6-3-7-11-30)25-24(36-28)13-20(12-19(16-31)17-32)29(25)8-4-2-5-9-29;1-32-21(16-31)34-22-12-18-25(36-22)26-24(27(18)8-4-2-5-9-27)23-19(35-26)13-20(33-17(14-29)15-30)28(23)10-6-3-7-11-28/h13-20H,3-12H2;5-8,13-16,21-24H,3-4,9-12,17-20H2;23-32H,1-22H2;19-22H,3-18H2;9-12,17-20H,3-8,13-16H2;12-15H,2-11H2;12-13H,2-11H2/b29-13-,30-15-,39-36?,40-37+;33-21-,34-23-,39-36?,40-37+;;31-26-,32-27+;23-17-,24-18+;21-14+;
InChIKeyKCDZSROTGLBRRU-JRTGIPJESA-N
MW4698.12 g/mol
LogP75.55
Rot. Bonds16

About CID 164948485

CID 164948485 (PubChem CID 164948485) has the molecular formula C280H224F4N28O8S16 and a molecular weight of 4698.12 g/mol.

Molecular Properties

Compound NameCID 164948485
PubChem CID164948485
Molecular FormulaC280H224F4N28O8S16
Molecular Weight4698.12 g/mol
Exact Mass4693.34
IUPAC Name—
SMILESO=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)sc2-4)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(C=C(C#N)C#N)=C3.[C-]#[N+]/C(C#N)=C1\C=C(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)sc2-4)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)sc2-4)s1.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(N=C(C#N)C#N)=C3
InChIInChI=1S/C48H28F4N4O2S2.C48H32N4O2S2.C48H54N2O4S2.C40H36N4S2.C38H28N4S4.C30H24N4S2.C28H22N6S2/c1-55-36(21-53)39-25-17-32(49)34(51)19-27(25)43(57)29(39)13-23-14-38-41(47(23)9-5-3-6-10-47)42-46(60-38)45-31(48(42)11-7-4-8-12-48)16-24(59-45)15-30-40(37(22-54)56-2)26-18-33(50)35(52)20-28(26)44(30)58;1-51-36(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-22-38-41(47(27)17-9-3-10-18-47)42-46(56-38)45-35(48(42)19-11-4-12-20-48)24-28(55-45)23-34-40(37(26-50)52-2)30-14-6-8-16-32(30)44(34)54;51-41-29-19-25-11-3-4-12-26(25)20-30(29)42(52)39(41)49-35-24-34-37(48(35)17-9-2-10-18-48)38-46(55-34)45-33(47(38)15-7-1-8-16-47)23-36(56-45)50-40-43(53)31-21-27-13-5-6-14-28(27)22-32(31)44(40)54;1-43-31(23-41)26-12-9-11-25(19-26)29-21-34-35(39(29)15-5-3-6-16-39)36-38(46-34)37-30(40(36)17-7-4-8-18-40)22-33(45-37)28-14-10-13-27(20-28)32(24-42)44-2;1-41-23(21-39)17-25-9-11-29(43-25)27-19-32-33(37(27)13-5-3-6-14-37)34-36(46-32)35-28(38(34)15-7-4-8-16-38)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2;1-34-21(18-33)14-22-15-23-27(35-22)28-26(30(23)10-6-3-7-11-30)25-24(36-28)13-20(12-19(16-31)17-32)29(25)8-4-2-5-9-29;1-32-21(16-31)34-22-12-18-25(36-22)26-24(27(18)8-4-2-5-9-27)23-19(35-26)13-20(33-17(14-29)15-30)28(23)10-6-3-7-11-28/h13-20H,3-12H2;5-8,13-16,21-24H,3-4,9-12,17-20H2;23-32H,1-22H2;19-22H,3-18H2;9-12,17-20H,3-8,13-16H2;12-15H,2-11H2;12-13H,2-11H2/b29-13-,30-15-,39-36?,40-37+;33-21-,34-23-,39-36?,40-37+;;31-26-,32-27+;23-17-,24-18+;21-14+;
InChIKeyKCDZSROTGLBRRU-JRTGIPJESA-N
XLogP75.55
TPSA562.66 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms336
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004698.12
LogP ≤ 575.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 164948485?
The IUPAC name of CID 164948485 (CID 164948485) is not available.
What is the SMILES notation for CID 164948485?
The canonical SMILES for CID 164948485 is O=C1C(=NC2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)sc2-4)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]/C(C#N)=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(C=C(C#N)C#N)=C3.[C-]#[N+]/C(C#N)=C1\C=C(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(C3=C/C(=C(\C#N)[N+]#[C-])CCC3)sc2-4)CCC1.[C-]#[N+]/C(C#N)=C\c1ccc(C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)sc2-4)s1.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1/C(=C/C2=Cc3sc4c(c3C23CCCCC3)C2(CCCCC2)c2cc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])sc2-4)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)C(N=C(C#N)C#N)=C3.
What is the InChIKey of CID 164948485?
The InChIKey is KCDZSROTGLBRRU-JRTGIPJESA-N. The full InChI is InChI=1S/C48H28F4N4O2S2.C48H32N4O2S2.C48H54N2O4S2.C40H36N4S2.C38H28N4S4.C30H24N4S2.C28H22N6S2/c1-55-36(21-53)39-25-17-32(49)34(51)19-27(25)43(57)29(39)13-23-14-38-41(47(23)9-5-3-6-10-47)42-46(60-38)45-31(48(42)11-7-4-8-12-48)16-24(59-45)15-30-40(37(22-54)56-2)26-18-33(50)35(52)20-28(26)44(30)58;1-51-36(25-49)39-29-13-5-7-15-31(29)43(53)33(39)21-27-22-38-41(47(27)17-9-3-10-18-47)42-46(56-38)45-35(48(42)19-11-4-12-20-48)24-28(55-45)23-34-40(37(26-50)52-2)30-14-6-8-16-32(30)44(34)54;51-41-29-19-25-11-3-4-12-26(25)20-30(29)42(52)39(41)49-35-24-34-37(48(35)17-9-2-10-18-48)38-46(55-34)45-33(47(38)15-7-1-8-16-47)23-36(56-45)50-40-43(53)31-21-27-13-5-6-14-28(27)22-32(31)44(40)54;1-43-31(23-41)26-12-9-11-25(19-26)29-21-34-35(39(29)15-5-3-6-16-39)36-38(46-34)37-30(40(36)17-7-4-8-18-40)22-33(45-37)28-14-10-13-27(20-28)32(24-42)44-2;1-41-23(21-39)17-25-9-11-29(43-25)27-19-32-33(37(27)13-5-3-6-14-37)34-36(46-32)35-28(38(34)15-7-4-8-16-38)20-31(45-35)30-12-10-26(44-30)18-24(22-40)42-2;1-34-21(18-33)14-22-15-23-27(35-22)28-26(30(23)10-6-3-7-11-30)25-24(36-28)13-20(12-19(16-31)17-32)29(25)8-4-2-5-9-29;1-32-21(16-31)34-22-12-18-25(36-22)26-24(27(18)8-4-2-5-9-27)23-19(35-26)13-20(33-17(14-29)15-30)28(23)10-6-3-7-11-28/h13-20H,3-12H2;5-8,13-16,21-24H,3-4,9-12,17-20H2;23-32H,1-22H2;19-22H,3-18H2;9-12,17-20H,3-8,13-16H2;12-15H,2-11H2;12-13H,2-11H2/b29-13-,30-15-,39-36?,40-37+;33-21-,34-23-,39-36?,40-37+;;31-26-,32-27+;23-17-,24-18+;21-14+;.
What are the key properties of CID 164948485?
CID 164948485 has a molecular weight of 4698.12 g/mol, XLogP of 75.55, 16 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164948485 is sourced from PubChem (CID 164948485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).