CID 165030031

C230H173F3N2O30S10 — CID 165030031

IUPAC—
SMILESCC.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)OC(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C4CCCCC4C2=O)sc1-3.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C62H42O6S2.C46H34O6S2.2C40H26O6S2.C38H36N2O6S2.C2H3F3.C2H6/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-35-43(53-25)31-24-38-32(23-37(31)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-39(2)29-15-19(13-25-21-9-5-7-11-23(21)33(41)35(25)43)47-37(29)27-18-32-28(17-31(27)45-39)38-30(40(3,4)46-32)16-20(48-38)14-26-22-10-6-8-12-24(22)34(42)36(26)44;1-39(2)29-15-19(13-27-33(41)21-9-5-6-10-22(21)34(27)42)47-37(29)25-18-32-26(17-31(25)45-39)38-30(40(3,4)46-32)16-20(48-38)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-37(2)23-15-27(39-29-31(41)17-9-5-6-10-18(17)32(29)42)47-35(23)21-14-26-22(13-25(21)45-37)36-24(38(3,4)46-26)16-28(48-36)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-2(3,4)5;1-2/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;2*5-18H,1-4H3;13-20H,5-12H2,1-4H3;1H3;1-2H3/b;;25-13-,26-14-;;;;
InChIKeySQCBUTCENRKWHK-AGAMIQLISA-N
MW3822.56 g/mol
LogP56.35
Rot. Bonds10

About CID 165030031

CID 165030031 (PubChem CID 165030031) has the molecular formula C230H173F3N2O30S10 and a molecular weight of 3822.56 g/mol.

Molecular Properties

Compound NameCID 165030031
PubChem CID165030031
Molecular FormulaC230H173F3N2O30S10
Molecular Weight3822.56 g/mol
Exact Mass3818.92
IUPAC Name—
SMILESCC.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)OC(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C4CCCCC4C2=O)sc1-3.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2ccccc21
InChIInChI=1S/C62H42O6S2.C46H34O6S2.2C40H26O6S2.C38H36N2O6S2.C2H3F3.C2H6/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-35-43(53-25)31-24-38-32(23-37(31)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-39(2)29-15-19(13-25-21-9-5-7-11-23(21)33(41)35(25)43)47-37(29)27-18-32-28(17-31(27)45-39)38-30(40(3,4)46-32)16-20(48-38)14-26-22-10-6-8-12-24(22)34(42)36(26)44;1-39(2)29-15-19(13-27-33(41)21-9-5-6-10-22(21)34(27)42)47-37(29)25-18-32-26(17-31(25)45-39)38-30(40(3,4)46-32)16-20(48-38)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-37(2)23-15-27(39-29-31(41)17-9-5-6-10-18(17)32(29)42)47-35(23)21-14-26-22(13-25(21)45-37)36-24(38(3,4)46-26)16-28(48-36)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-2(3,4)5;1-2/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;2*5-18H,1-4H3;13-20H,5-12H2,1-4H3;1H3;1-2H3/b;;25-13-,26-14-;;;;
InChIKeySQCBUTCENRKWHK-AGAMIQLISA-N
XLogP56.35
TPSA458.42 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds10
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003822.56
LogP ≤ 556.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 165030031?
The IUPAC name of CID 165030031 (CID 165030031) is not available.
What is the SMILES notation for CID 165030031?
The canonical SMILES for CID 165030031 is CC.CC(F)(F)F.CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)OC(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(C=C4C(=O)c5ccccc5C4=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c4ccccc4C2=O)sc1-3.CC1(C)Oc2cc3c(cc2-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C4CCCCC4C2=O)sc1-3.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2C2(CCCCC2)O4)C(=O)c2ccccc21.
What is the InChIKey of CID 165030031?
The InChIKey is SQCBUTCENRKWHK-AGAMIQLISA-N. The full InChI is InChI=1S/C62H42O6S2.C46H34O6S2.2C40H26O6S2.C38H36N2O6S2.C2H3F3.C2H6/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-51-59(69-41)47-32-54-48(31-53(47)67-61(51)15-7-1-8-16-61)60-52(62(68-54)17-9-2-10-18-62)30-42(70-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-35-43(53-25)31-24-38-32(23-37(31)51-45(35)15-7-1-8-16-45)44-36(46(52-38)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-39(2)29-15-19(13-25-21-9-5-7-11-23(21)33(41)35(25)43)47-37(29)27-18-32-28(17-31(27)45-39)38-30(40(3,4)46-32)16-20(48-38)14-26-22-10-6-8-12-24(22)34(42)36(26)44;1-39(2)29-15-19(13-27-33(41)21-9-5-6-10-22(21)34(27)42)47-37(29)25-18-32-26(17-31(25)45-39)38-30(40(3,4)46-32)16-20(48-38)14-28-35(43)23-11-7-8-12-24(23)36(28)44;1-37(2)23-15-27(39-29-31(41)17-9-5-6-10-18(17)32(29)42)47-35(23)21-14-26-22(13-25(21)45-37)36-24(38(3,4)46-26)16-28(48-36)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-2(3,4)5;1-2/h3-6,11-14,19-32H,1-2,7-10,15-18H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;2*5-18H,1-4H3;13-20H,5-12H2,1-4H3;1H3;1-2H3/b;;25-13-,26-14-;;;;.
What are the key properties of CID 165030031?
CID 165030031 has a molecular weight of 3822.56 g/mol, XLogP of 56.35, 10 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165030031 is sourced from PubChem (CID 165030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).