CID 164956188

C232H172F6N12O24S14 — CID 164956188

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1C4(C)C.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2C5(C)C)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1OC31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C1(CCCCC1)O4)C2=O
InChIInChI=1S/C50H30N4O6S2.C46H34O6S2.C44H22N6O2S4.C44H44N2O6S2.C40H24O4S4.2C2H3F3.2C2H6/c1-53-39-19-31-32(20-40(39)54-2)46(58)36(45(31)57)16-28-18-38-48(62-28)34-22-41-33(21-42(34)60-50(38)11-7-4-8-12-50)47-37(49(59-41)9-5-3-6-10-49)17-27(61-47)15-35-43(55)29-13-25(23-51)26(24-52)14-30(29)44(35)56;47-39-29-13-5-3-11-27(29)31(41(39)49)19-25-21-35-43(53-25)33-24-38-34(23-37(33)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-32-28-12-4-6-14-30(28)40(48)42(32)50;1-43(2)23-15-27(49-33-29(25(17-45)47-5)19-11-7-9-13-21(19)35(33)51)53-37(23)39-31(43)41-42(55-39)32-40(56-41)38-24(44(32,3)4)16-28(54-38)50-34-30(26(18-46)48-6)20-12-8-10-14-22(20)36(34)52;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-29-41(53-33)27-20-32-28(19-31(27)51-43(29)15-7-1-8-16-43)42-30(44(52-32)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50;1-39(2)25-15-17(13-23-29(41)19-9-5-6-10-20(19)30(23)42)45-33(25)35-27(39)37-38(47-35)28-36(48-37)34-26(40(28,3)4)16-18(46-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;2*1-2(3,4)5;2*1-2/h13-22H,3-12H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;7-16H,1-4H3;19-26H,1-18H2;5-16H,1-4H3;2*1H3;2*1-2H3/b;31-19-,32-20-;29-25+,30-26?,49-33?,50-34?;;;;;;
InChIKeyHNFDTCOWHGPQOB-WZHPSOJRSA-N
MW4074.91 g/mol
LogP60.94
Rot. Bonds10

About CID 164956188

CID 164956188 (PubChem CID 164956188) has the molecular formula C232H172F6N12O24S14 and a molecular weight of 4074.91 g/mol.

Molecular Properties

Compound NameCID 164956188
PubChem CID164956188
Molecular FormulaC232H172F6N12O24S14
Molecular Weight4074.91 g/mol
Exact Mass4070.86
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1C4(C)C.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2C5(C)C)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1OC31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C1(CCCCC1)O4)C2=O
InChIInChI=1S/C50H30N4O6S2.C46H34O6S2.C44H22N6O2S4.C44H44N2O6S2.C40H24O4S4.2C2H3F3.2C2H6/c1-53-39-19-31-32(20-40(39)54-2)46(58)36(45(31)57)16-28-18-38-48(62-28)34-22-41-33(21-42(34)60-50(38)11-7-4-8-12-50)47-37(49(59-41)9-5-3-6-10-49)17-27(61-47)15-35-43(55)29-13-25(23-51)26(24-52)14-30(29)44(35)56;47-39-29-13-5-3-11-27(29)31(41(39)49)19-25-21-35-43(53-25)33-24-38-34(23-37(33)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-32-28-12-4-6-14-30(28)40(48)42(32)50;1-43(2)23-15-27(49-33-29(25(17-45)47-5)19-11-7-9-13-21(19)35(33)51)53-37(23)39-31(43)41-42(55-39)32-40(56-41)38-24(44(32,3)4)16-28(54-38)50-34-30(26(18-46)48-6)20-12-8-10-14-22(20)36(34)52;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-29-41(53-33)27-20-32-28(19-31(27)51-43(29)15-7-1-8-16-43)42-30(44(52-32)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50;1-39(2)25-15-17(13-23-29(41)19-9-5-6-10-20(19)30(23)42)45-33(25)35-27(39)37-38(47-35)28-36(48-37)34-26(40(28,3)4)16-18(46-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;2*1-2(3,4)5;2*1-2/h13-22H,3-12H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;7-16H,1-4H3;19-26H,1-18H2;5-16H,1-4H3;2*1H3;2*1-2H3/b;31-19-,32-20-;29-25+,30-26?,49-33?,50-34?;;;;;;
InChIKeyHNFDTCOWHGPQOB-WZHPSOJRSA-N
XLogP60.94
TPSA524.68 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds10
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004074.91
LogP ≤ 560.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

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Frequently Asked Questions

What is the IUPAC name of CID 164956188?
The IUPAC name of CID 164956188 (CID 164956188) is not available.
What is the SMILES notation for CID 164956188?
The canonical SMILES for CID 164956188 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1C4(C)C.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(N=C3C(=O)C5CCCCC5C3=O)cc2C2(CCCCC2)O4)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(/C=C2\C(=O)C(=O)c4ccccc42)cc1C1(CCCCC1)O3.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2C5(C)C)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1OC31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C1(CCCCC1)O4)C2=O.
What is the InChIKey of CID 164956188?
The InChIKey is HNFDTCOWHGPQOB-WZHPSOJRSA-N. The full InChI is InChI=1S/C50H30N4O6S2.C46H34O6S2.C44H22N6O2S4.C44H44N2O6S2.C40H24O4S4.2C2H3F3.2C2H6/c1-53-39-19-31-32(20-40(39)54-2)46(58)36(45(31)57)16-28-18-38-48(62-28)34-22-41-33(21-42(34)60-50(38)11-7-4-8-12-50)47-37(49(59-41)9-5-3-6-10-49)17-27(61-47)15-35-43(55)29-13-25(23-51)26(24-52)14-30(29)44(35)56;47-39-29-13-5-3-11-27(29)31(41(39)49)19-25-21-35-43(53-25)33-24-38-34(23-37(33)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-32-28-12-4-6-14-30(28)40(48)42(32)50;1-43(2)23-15-27(49-33-29(25(17-45)47-5)19-11-7-9-13-21(19)35(33)51)53-37(23)39-31(43)41-42(55-39)32-40(56-41)38-24(44(32,3)4)16-28(54-38)50-34-30(26(18-46)48-6)20-12-8-10-14-22(20)36(34)52;47-37-23-11-3-4-12-24(23)38(48)35(37)45-33-21-29-41(53-33)27-20-32-28(19-31(27)51-43(29)15-7-1-8-16-43)42-30(44(52-32)17-9-2-10-18-44)22-34(54-42)46-36-39(49)25-13-5-6-14-26(25)40(36)50;1-39(2)25-15-17(13-23-29(41)19-9-5-6-10-20(19)30(23)42)45-33(25)35-27(39)37-38(47-35)28-36(48-37)34-26(40(28,3)4)16-18(46-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;2*1-2(3,4)5;2*1-2/h13-22H,3-12H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;7-16H,1-4H3;19-26H,1-18H2;5-16H,1-4H3;2*1H3;2*1-2H3/b;31-19-,32-20-;29-25+,30-26?,49-33?,50-34?;;;;;;.
What are the key properties of CID 164956188?
CID 164956188 has a molecular weight of 4074.91 g/mol, XLogP of 60.94, 10 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164956188 is sourced from PubChem (CID 164956188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).