CID 165081009

C286H211F3N30O14S20 — CID 165081009

IUPAC—
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)C1=C(c3sc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)nc3C13CCCCC3)C21CCCCC1.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.N#CC(C#N)=Cc1ccc(-c2nc3c(s2)C2=C(c4sc(-c5ccc(C=C(C#N)C#N)s5)nc4C24CCCCC4)C32CCCCC2)s1.N#CC(C#N)=Cc1nc2c(s1)C1=C(c3sc(C=C(C#N)C#N)nc3C13CCCCC3)C21CCCCC1.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.S=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=S)c6ccccc6C5=S)nc4C24CCCCC4)C32CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C56H38N2O4S2.C46H30N6O2S2.C42H31F3N2O4S2.C40H30N2S6.C38H34N6O4S2.C36H26N6S4.C28H22N6S2/c59-47-37-23-33-19-29-11-3-4-12-30(29)20-34(33)24-38(37)48(60)41(47)27-43-57-53-52(64-43)46-45(55(53)15-7-1-8-16-55)51-54(56(46)17-9-2-10-18-56)58-44(63-51)28-42-49(61)39-25-35-21-31-13-5-6-14-32(31)22-36(35)26-40(39)50(42)62;47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-19-21(33(45)43(3)35(47)23(19)17-39)15-25-41-31-29(49-25)27-28(37(31)11-7-5-8-12-37)30-32(38(27)13-9-6-10-14-38)42-26(50-30)16-22-20(2)24(18-40)36(48)44(4)34(22)46;37-17-21(18-38)15-23-7-9-25(43-23)33-41-31-30(46-33)28-27(35(31)11-3-1-4-12-35)29-32(36(28)13-5-2-6-14-36)42-34(45-29)26-10-8-24(44-26)16-22(19-39)20-40;29-13-17(14-30)11-19-33-25-24(36-19)22-21(27(25)7-3-1-4-8-27)23-26(28(22)9-5-2-6-10-28)34-20(35-23)12-18(15-31)16-32/h3-6,11-14,19-28H,1-2,7-10,15-18H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;8-11,16-19H,2-7,12-15H2,1H3;3-6,11-14,19-20H,1-2,7-10,15-18H2;15-16H,5-14H2,1-4H3;7-10,15-16H,1-6,11-14H2;11-12H,1-10H2/b;31-19-,32-20-;26-18-,27-19-;;21-15+,22-16+;;
InChIKeyVCVMFTBQBGYWEO-LQCSPOPSSA-N
MW4990.36 g/mol
LogP67.92
Rot. Bonds16

About CID 165081009

CID 165081009 (PubChem CID 165081009) has the molecular formula C286H211F3N30O14S20 and a molecular weight of 4990.36 g/mol.

Molecular Properties

Compound NameCID 165081009
PubChem CID165081009
Molecular FormulaC286H211F3N30O14S20
Molecular Weight4990.36 g/mol
Exact Mass4985.11
IUPAC Name—
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)C1=C(c3sc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)nc3C13CCCCC3)C21CCCCC1.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.N#CC(C#N)=Cc1ccc(-c2nc3c(s2)C2=C(c4sc(-c5ccc(C=C(C#N)C#N)s5)nc4C24CCCCC4)C32CCCCC2)s1.N#CC(C#N)=Cc1nc2c(s1)C1=C(c3sc(C=C(C#N)C#N)nc3C13CCCCC3)C21CCCCC1.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.S=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=S)c6ccccc6C5=S)nc4C24CCCCC4)C32CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C56H38N2O4S2.C46H30N6O2S2.C42H31F3N2O4S2.C40H30N2S6.C38H34N6O4S2.C36H26N6S4.C28H22N6S2/c59-47-37-23-33-19-29-11-3-4-12-30(29)20-34(33)24-38(37)48(60)41(47)27-43-57-53-52(64-43)46-45(55(53)15-7-1-8-16-55)51-54(56(46)17-9-2-10-18-56)58-44(63-51)28-42-49(61)39-25-35-21-31-13-5-6-14-32(31)22-36(35)26-40(39)50(42)62;47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-19-21(33(45)43(3)35(47)23(19)17-39)15-25-41-31-29(49-25)27-28(37(31)11-7-5-8-12-37)30-32(38(27)13-9-6-10-14-38)42-26(50-30)16-22-20(2)24(18-40)36(48)44(4)34(22)46;37-17-21(18-38)15-23-7-9-25(43-23)33-41-31-30(46-33)28-27(35(31)11-3-1-4-12-35)29-32(36(28)13-5-2-6-14-36)42-34(45-29)26-10-8-24(44-26)16-22(19-39)20-40;29-13-17(14-30)11-19-33-25-24(36-19)22-21(27(25)7-3-1-4-8-27)23-26(28(22)9-5-2-6-10-28)34-20(35-23)12-18(15-31)16-32/h3-6,11-14,19-28H,1-2,7-10,15-18H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;8-11,16-19H,2-7,12-15H2,1H3;3-6,11-14,19-20H,1-2,7-10,15-18H2;15-16H,5-14H2,1-4H3;7-10,15-16H,1-6,11-14H2;11-12H,1-10H2/b;31-19-,32-20-;26-18-,27-19-;;21-15+,22-16+;;
InChIKeyVCVMFTBQBGYWEO-LQCSPOPSSA-N
XLogP67.92
TPSA758.98 Ų
H-Bond Donors
H-Bond Acceptors62
Rotatable Bonds16
Heavy Atoms353
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004990.36
LogP ≤ 567.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1062

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Frequently Asked Questions

What is the IUPAC name of CID 165081009?
The IUPAC name of CID 165081009 (CID 165081009) is not available.
What is the SMILES notation for CID 165081009?
The canonical SMILES for CID 165081009 is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1nc2c(s1)C1=C(c3sc(/C=C4/C(=O)N(C)C(=O)C(C#N)=C4C)nc3C13CCCCC3)C21CCCCC1.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.N#CC(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.N#CC(C#N)=Cc1ccc(-c2nc3c(s2)C2=C(c4sc(-c5ccc(C=C(C#N)C#N)s5)nc4C24CCCCC4)C32CCCCC2)s1.N#CC(C#N)=Cc1nc2c(s1)C1=C(c3sc(C=C(C#N)C#N)nc3C13CCCCC3)C21CCCCC1.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc7cc8ccccc8cc7cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.S=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=S)c6ccccc6C5=S)nc4C24CCCCC4)C32CCCCC2)C(=S)c2ccccc21.
What is the InChIKey of CID 165081009?
The InChIKey is VCVMFTBQBGYWEO-LQCSPOPSSA-N. The full InChI is InChI=1S/C56H38N2O4S2.C46H30N6O2S2.C42H31F3N2O4S2.C40H30N2S6.C38H34N6O4S2.C36H26N6S4.C28H22N6S2/c59-47-37-23-33-19-29-11-3-4-12-30(29)20-34(33)24-38(37)48(60)41(47)27-43-57-53-52(64-43)46-45(55(53)15-7-1-8-16-55)51-54(56(46)17-9-2-10-18-56)58-44(63-51)28-42-49(61)39-25-35-21-31-13-5-6-14-32(31)22-36(35)26-40(39)50(42)62;47-21-25(22-48)35-27-11-3-5-13-29(27)39(53)31(35)19-33-51-43-42(56-33)38-37(45(43)15-7-1-8-16-45)41-44(46(38)17-9-2-10-18-46)52-34(55-41)20-32-36(26(23-49)24-50)28-12-4-6-14-30(28)40(32)54;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-19-21(33(45)43(3)35(47)23(19)17-39)15-25-41-31-29(49-25)27-28(37(31)11-7-5-8-12-37)30-32(38(27)13-9-6-10-14-38)42-26(50-30)16-22-20(2)24(18-40)36(48)44(4)34(22)46;37-17-21(18-38)15-23-7-9-25(43-23)33-41-31-30(46-33)28-27(35(31)11-3-1-4-12-35)29-32(36(28)13-5-2-6-14-36)42-34(45-29)26-10-8-24(44-26)16-22(19-39)20-40;29-13-17(14-30)11-19-33-25-24(36-19)22-21(27(25)7-3-1-4-8-27)23-26(28(22)9-5-2-6-10-28)34-20(35-23)12-18(15-31)16-32/h3-6,11-14,19-28H,1-2,7-10,15-18H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;8-11,16-19H,2-7,12-15H2,1H3;3-6,11-14,19-20H,1-2,7-10,15-18H2;15-16H,5-14H2,1-4H3;7-10,15-16H,1-6,11-14H2;11-12H,1-10H2/b;31-19-,32-20-;26-18-,27-19-;;21-15+,22-16+;;.
What are the key properties of CID 165081009?
CID 165081009 has a molecular weight of 4990.36 g/mol, XLogP of 67.92, 16 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165081009 is sourced from PubChem (CID 165081009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).