CID 164987073

C230H182F6N26O20S16 — CID 164987073

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C50H32N6O4S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c1-53-37(25-51)41-27-13-5-7-15-29(27)43(57)33(41)23-39-55-47-45(61-39)31-21-36-32(22-35(31)49(59-47)17-9-3-10-18-49)46-48(60-50(36)19-11-4-12-20-50)56-40(62-46)24-34-42(38(26-52)54-2)28-14-6-8-16-30(28)44(34)58;1-5-17-53-34-20-28(19-27(25-47)26-48)57-39(34)43-51-41-37(59-43)30-23-33-31(24-32(30)45(55-41)13-9-7-10-14-45)38-42(56-46(33)15-11-8-12-16-46)52-44(60-38)40-35(54-18-6-2)21-29(58-40)22-36(49-3)50-4;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-45-32(46-2)18-25-17-31(50-4)36(54-25)40-48-38-34(56-40)27-20-28-26(19-29(27)42(52-38)13-9-6-10-14-42)33-37(51-41(28)11-7-5-8-12-41)47-39(55-33)35-30(49-3)16-24(53-35)15-23(21-43)22-44;1-43-32(44-2)18-25-10-12-31(50-25)38-46-36-34(52-38)27-20-28-26(19-29(27)40(48-36)15-7-4-8-16-40)33-35(47-39(28)13-5-3-6-14-39)45-37(51-33)30-11-9-24(49-30)17-23(21-41)22-42;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-20H,5-14H2,3-4H3;9-12,17-20H,3-8,13-16H2;2*1H3;2*1-2H3/b33-23-,34-24-,41-37+,42-38?;;;;;;;;
InChIKeyGHTVOCUHBUQYDA-ZMZWZHEPSA-N
MW4257.21 g/mol
LogP64.84
Rot. Bonds24

About CID 164987073

CID 164987073 (PubChem CID 164987073) has the molecular formula C230H182F6N26O20S16 and a molecular weight of 4257.21 g/mol.

Molecular Properties

Compound NameCID 164987073
PubChem CID164987073
Molecular FormulaC230H182F6N26O20S16
Molecular Weight4257.21 g/mol
Exact Mass4252.95
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C50H32N6O4S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c1-53-37(25-51)41-27-13-5-7-15-29(27)43(57)33(41)23-39-55-47-45(61-39)31-21-36-32(22-35(31)49(59-47)17-9-3-10-18-49)46-48(60-50(36)19-11-4-12-20-50)56-40(62-46)24-34-42(38(26-52)54-2)28-14-6-8-16-30(28)44(34)58;1-5-17-53-34-20-28(19-27(25-47)26-48)57-39(34)43-51-41-37(59-43)30-23-33-31(24-32(30)45(55-41)13-9-7-10-14-45)38-42(56-46(33)15-11-8-12-16-46)52-44(60-38)40-35(54-18-6-2)21-29(58-40)22-36(49-3)50-4;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-45-32(46-2)18-25-17-31(50-4)36(54-25)40-48-38-34(56-40)27-20-28-26(19-29(27)42(52-38)13-9-6-10-14-42)33-37(51-41(28)11-7-5-8-12-41)47-39(55-33)35-30(49-3)16-24(53-35)15-23(21-43)22-44;1-43-32(44-2)18-25-10-12-31(50-25)38-46-36-34(52-38)27-20-28-26(19-29(27)40(48-36)15-7-4-8-16-40)33-35(47-39(28)13-5-3-6-14-39)45-37(51-33)30-11-9-24(49-30)17-23(21-41)22-42;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-20H,5-14H2,3-4H3;9-12,17-20H,3-8,13-16H2;2*1H3;2*1-2H3/b33-23-,34-24-,41-37+,42-38?;;;;;;;;
InChIKeyGHTVOCUHBUQYDA-ZMZWZHEPSA-N
XLogP64.84
TPSA585.74 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds24
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004257.21
LogP ≤ 564.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 164987073?
The IUPAC name of CID 164987073 (CID 164987073) is not available.
What is the SMILES notation for CID 164987073?
The canonical SMILES for CID 164987073 is CC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Cc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3sc(C=C(C#N)C#N)cc3OCCC)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164987073?
The InChIKey is GHTVOCUHBUQYDA-ZMZWZHEPSA-N. The full InChI is InChI=1S/C50H32N6O4S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c1-53-37(25-51)41-27-13-5-7-15-29(27)43(57)33(41)23-39-55-47-45(61-39)31-21-36-32(22-35(31)49(59-47)17-9-3-10-18-49)46-48(60-50(36)19-11-4-12-20-50)56-40(62-46)24-34-42(38(26-52)54-2)28-14-6-8-16-30(28)44(34)58;1-5-17-53-34-20-28(19-27(25-47)26-48)57-39(34)43-51-41-37(59-43)30-23-33-31(24-32(30)45(55-41)13-9-7-10-14-45)38-42(56-46(33)15-11-8-12-16-46)52-44(60-38)40-35(54-18-6-2)21-29(58-40)22-36(49-3)50-4;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-45-32(46-2)18-25-17-31(50-4)36(54-25)40-48-38-34(56-40)27-20-28-26(19-29(27)42(52-38)13-9-6-10-14-42)33-37(51-41(28)11-7-5-8-12-41)47-39(55-33)35-30(49-3)16-24(53-35)15-23(21-43)22-44;1-43-32(44-2)18-25-10-12-31(50-25)38-46-36-34(52-38)27-20-28-26(19-29(27)40(48-36)15-7-4-8-16-40)33-35(47-39(28)13-5-3-6-14-39)45-37(51-33)30-11-9-24(49-30)17-23(21-41)22-42;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-24H,3-4,9-12,17-20H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-20H,5-14H2,3-4H3;9-12,17-20H,3-8,13-16H2;2*1H3;2*1-2H3/b33-23-,34-24-,41-37+,42-38?;;;;;;;;.
What are the key properties of CID 164987073?
CID 164987073 has a molecular weight of 4257.21 g/mol, XLogP of 64.84, 24 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164987073 is sourced from PubChem (CID 164987073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).