CID 164975880

C262H190F10N12O14S16 — CID 164975880

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7ccccc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.S=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=S)c7ccccc7C6=S)sc5c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)C(/N=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])=C2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2sc3c(c2s1)C(C)(C)C1=C3C(C)(C)C(/N=C(\C#N)[N+]#[C-])=C1
InChIInChI=1S/C58H40O4S2.C50H32F4O4S2.C42H32O4S2.C42H32S6.C40H22N6O2S2.C22H14N6S2.2C2H3F3.2C2H6/c59-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(60)45(51)27-39-28-47-49(57(39)15-7-1-8-16-57)56-50(58(47)17-9-2-10-18-58)55-48(64-56)30-40(63-55)29-46-53(61)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)62;51-36-15-23-11-29-30(12-24(23)16-37(36)52)44(56)33(43(29)55)19-27-20-35-41(49(27)7-3-1-4-8-49)48-42(50(35)9-5-2-6-10-50)47-40(60-48)22-28(59-47)21-34-45(57)31-13-25-17-38(53)39(54)18-26(25)14-32(31)46(34)58;2*43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-31-33(41(23)15-7-1-8-16-41)40-34(42(31)17-9-2-10-18-42)39-32(48-40)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46;1-39(2)23-15-27(45-33-29(24(17-41)43-5)19-11-7-9-13-21(19)35(33)47)40(3,4)31(23)38-32(39)37-26(49-38)16-28(50-37)46-34-30(25(18-42)44-6)20-12-8-10-14-22(20)36(34)48;1-21(2)11-7-13(27-14(9-23)25-5)22(3,4)17(11)20-18(21)19-12(29-20)8-16(30-19)28-15(10-24)26-6;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;7-8H,1-4H3;2*1H3;2*1-2H3/b;;;;29-24+,30-25?,45-33-,46-34?;27-14+,28-15?;;;;
InChIKeyDTRAXRQPPHYFJO-FNMQKAFCSA-N
MW4433.52 g/mol
LogP71.76
Rot. Bonds12

About CID 164975880

CID 164975880 (PubChem CID 164975880) has the molecular formula C262H190F10N12O14S16 and a molecular weight of 4433.52 g/mol.

Molecular Properties

Compound NameCID 164975880
PubChem CID164975880
Molecular FormulaC262H190F10N12O14S16
Molecular Weight4433.52 g/mol
Exact Mass4428.99
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7ccccc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.S=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=S)c7ccccc7C6=S)sc5c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)C(/N=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])=C2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2sc3c(c2s1)C(C)(C)C1=C3C(C)(C)C(/N=C(\C#N)[N+]#[C-])=C1
InChIInChI=1S/C58H40O4S2.C50H32F4O4S2.C42H32O4S2.C42H32S6.C40H22N6O2S2.C22H14N6S2.2C2H3F3.2C2H6/c59-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(60)45(51)27-39-28-47-49(57(39)15-7-1-8-16-57)56-50(58(47)17-9-2-10-18-58)55-48(64-56)30-40(63-55)29-46-53(61)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)62;51-36-15-23-11-29-30(12-24(23)16-37(36)52)44(56)33(43(29)55)19-27-20-35-41(49(27)7-3-1-4-8-49)48-42(50(35)9-5-2-6-10-50)47-40(60-48)22-28(59-47)21-34-45(57)31-13-25-17-38(53)39(54)18-26(25)14-32(31)46(34)58;2*43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-31-33(41(23)15-7-1-8-16-41)40-34(42(31)17-9-2-10-18-42)39-32(48-40)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46;1-39(2)23-15-27(45-33-29(24(17-41)43-5)19-11-7-9-13-21(19)35(33)47)40(3,4)31(23)38-32(39)37-26(49-38)16-28(50-37)46-34-30(25(18-42)44-6)20-12-8-10-14-22(20)36(34)48;1-21(2)11-7-13(27-14(9-23)25-5)22(3,4)17(11)20-18(21)19-12(29-20)8-16(30-19)28-15(10-24)26-6;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;7-8H,1-4H3;2*1H3;2*1-2H3/b;;;;29-24+,30-25?,45-33-,46-34?;27-14+,28-15?;;;;
InChIKeyDTRAXRQPPHYFJO-FNMQKAFCSA-N
XLogP71.76
TPSA401.02 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds12
Heavy Atoms314
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004433.52
LogP ≤ 571.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

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Frequently Asked Questions

What is the IUPAC name of CID 164975880?
The IUPAC name of CID 164975880 (CID 164975880) is not available.
What is the SMILES notation for CID 164975880?
The canonical SMILES for CID 164975880 is CC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=O)c7ccccc7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.S=C1C(=CC2=CC3=C(c4sc5cc(C=C6C(=S)c7ccccc7C6=S)sc5c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)C(/N=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])=C2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2sc3c(c2s1)C(C)(C)C1=C3C(C)(C)C(/N=C(\C#N)[N+]#[C-])=C1.
What is the InChIKey of CID 164975880?
The InChIKey is DTRAXRQPPHYFJO-FNMQKAFCSA-N. The full InChI is InChI=1S/C58H40O4S2.C50H32F4O4S2.C42H32O4S2.C42H32S6.C40H22N6O2S2.C22H14N6S2.2C2H3F3.2C2H6/c59-51-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)52(60)45(51)27-39-28-47-49(57(39)15-7-1-8-16-57)56-50(58(47)17-9-2-10-18-58)55-48(64-56)30-40(63-55)29-46-53(61)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)54(46)62;51-36-15-23-11-29-30(12-24(23)16-37(36)52)44(56)33(43(29)55)19-27-20-35-41(49(27)7-3-1-4-8-49)48-42(50(35)9-5-2-6-10-50)47-40(60-48)22-28(59-47)21-34-45(57)31-13-25-17-38(53)39(54)18-26(25)14-32(31)46(34)58;2*43-35-25-11-3-4-12-26(25)36(44)29(35)19-23-20-31-33(41(23)15-7-1-8-16-41)40-34(42(31)17-9-2-10-18-42)39-32(48-40)22-24(47-39)21-30-37(45)27-13-5-6-14-28(27)38(30)46;1-39(2)23-15-27(45-33-29(24(17-41)43-5)19-11-7-9-13-21(19)35(33)47)40(3,4)31(23)38-32(39)37-26(49-38)16-28(50-37)46-34-30(25(18-42)44-6)20-12-8-10-14-22(20)36(34)48;1-21(2)11-7-13(27-14(9-23)25-5)22(3,4)17(11)20-18(21)19-12(29-20)8-16(30-19)28-15(10-24)26-6;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-30H,1-2,7-10,15-18H2;11-22H,1-10H2;2*3-6,11-14,19-22H,1-2,7-10,15-18H2;7-16H,1-4H3;7-8H,1-4H3;2*1H3;2*1-2H3/b;;;;29-24+,30-25?,45-33-,46-34?;27-14+,28-15?;;;;.
What are the key properties of CID 164975880?
CID 164975880 has a molecular weight of 4433.52 g/mol, XLogP of 71.76, 12 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164975880 is sourced from PubChem (CID 164975880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).