CID 165047950

C164H138F6N12O12S10 — CID 165047950

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=CC2=C1c1sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c1C2(C)C.COc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C)C)C1(C)C.N#CC(C#N)=C1/C(=C/C2=CC3=C(c4sc5cc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=CC3=C(c4sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)C2CCCCC12
InChIInChI=1S/C48H32N4O2S2.C40H42N2O4S2.C36H24O4S2.C32H22N6O2S4.2C2H3F3.2C2H6/c49-23-27(24-50)39-31-11-3-5-13-33(31)43(53)35(39)19-29-20-37-41(47(29)15-7-1-8-16-47)46-42(48(37)17-9-2-10-18-48)45-38(56-46)22-30(55-45)21-36-40(28(25-51)26-52)32-12-4-6-14-34(32)44(36)54;43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-19-25-29(40(27)17-9-2-10-18-40)38-30(39(25)15-7-1-8-16-39)37-26(47-38)20-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46;1-35(2)17(13-23-29(37)19-9-5-6-10-20(19)30(23)38)14-25-27(35)34-28(36(25,3)4)33-26(42-34)16-18(41-33)15-24-31(39)21-11-7-8-12-22(21)32(24)40;1-31(2)17-7-18(27-19(39-5)8-23(43-27)37-15(11-33)12-34)32(3,4)25(17)30-26(31)29-22(42-30)10-21(41-29)28-20(40-6)9-24(44-28)38-16(13-35)14-36;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2;5-16H,1-4H3;7-10H,1-6H3;2*1H3;2*1-2H3/b35-19-,36-21-;;;;;;;
InChIKeyBPRVHGHTPOUQMF-CRLDMSHTSA-N
MW2903.64 g/mol
LogP43.55
Rot. Bonds12

About CID 165047950

CID 165047950 (PubChem CID 165047950) has the molecular formula C164H138F6N12O12S10 and a molecular weight of 2903.64 g/mol.

Molecular Properties

Compound NameCID 165047950
PubChem CID165047950
Molecular FormulaC164H138F6N12O12S10
Molecular Weight2903.64 g/mol
Exact Mass2900.77
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=CC2=C1c1sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c1C2(C)C.COc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C)C)C1(C)C.N#CC(C#N)=C1/C(=C/C2=CC3=C(c4sc5cc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=CC3=C(c4sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)C2CCCCC12
InChIInChI=1S/C48H32N4O2S2.C40H42N2O4S2.C36H24O4S2.C32H22N6O2S4.2C2H3F3.2C2H6/c49-23-27(24-50)39-31-11-3-5-13-33(31)43(53)35(39)19-29-20-37-41(47(29)15-7-1-8-16-47)46-42(48(37)17-9-2-10-18-48)45-38(56-46)22-30(55-45)21-36-40(28(25-51)26-52)32-12-4-6-14-34(32)44(36)54;43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-19-25-29(40(27)17-9-2-10-18-40)38-30(39(25)15-7-1-8-16-39)37-26(47-38)20-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46;1-35(2)17(13-23-29(37)19-9-5-6-10-20(19)30(23)38)14-25-27(35)34-28(36(25,3)4)33-26(42-34)16-18(41-33)15-24-31(39)21-11-7-8-12-22(21)32(24)40;1-31(2)17-7-18(27-19(39-5)8-23(43-27)37-15(11-33)12-34)32(3,4)25(17)30-26(31)29-22(42-30)10-21(41-29)28-20(40-6)9-24(44-28)38-16(13-35)14-36;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2;5-16H,1-4H3;7-10H,1-6H3;2*1H3;2*1-2H3/b35-19-,36-21-;;;;;;;
InChIKeyBPRVHGHTPOUQMF-CRLDMSHTSA-N
XLogP43.55
TPSA428.92 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002903.64
LogP ≤ 543.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165047950?
The IUPAC name of CID 165047950 (CID 165047950) is not available.
What is the SMILES notation for CID 165047950?
The canonical SMILES for CID 165047950 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C(C=C2C(=O)c3ccccc3C2=O)=CC2=C1c1sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c1C2(C)C.COc1cc(N=C(C#N)C#N)sc1C1=CC2=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OC)sc4c3C2(C)C)C1(C)C.N#CC(C#N)=C1/C(=C/C2=CC3=C(c4sc5cc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)sc5c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=CC3=C(c4sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc5c4C34CCCCC4)C23CCCCC3)C(=O)C2CCCCC12.
What is the InChIKey of CID 165047950?
The InChIKey is BPRVHGHTPOUQMF-CRLDMSHTSA-N. The full InChI is InChI=1S/C48H32N4O2S2.C40H42N2O4S2.C36H24O4S2.C32H22N6O2S4.2C2H3F3.2C2H6/c49-23-27(24-50)39-31-11-3-5-13-33(31)43(53)35(39)19-29-20-37-41(47(29)15-7-1-8-16-47)46-42(48(37)17-9-2-10-18-48)45-38(56-46)22-30(55-45)21-36-40(28(25-51)26-52)32-12-4-6-14-34(32)44(36)54;43-33-21-11-3-4-12-22(21)34(44)31(33)41-27-19-25-29(40(27)17-9-2-10-18-40)38-30(39(25)15-7-1-8-16-39)37-26(47-38)20-28(48-37)42-32-35(45)23-13-5-6-14-24(23)36(32)46;1-35(2)17(13-23-29(37)19-9-5-6-10-20(19)30(23)38)14-25-27(35)34-28(36(25,3)4)33-26(42-34)16-18(41-33)15-24-31(39)21-11-7-8-12-22(21)32(24)40;1-31(2)17-7-18(27-19(39-5)8-23(43-27)37-15(11-33)12-34)32(3,4)25(17)30-26(31)29-22(42-30)10-21(41-29)28-20(40-6)9-24(44-28)38-16(13-35)14-36;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;19-24H,1-18H2;5-16H,1-4H3;7-10H,1-6H3;2*1H3;2*1-2H3/b35-19-,36-21-;;;;;;;.
What are the key properties of CID 165047950?
CID 165047950 has a molecular weight of 2903.64 g/mol, XLogP of 43.55, 12 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165047950 is sourced from PubChem (CID 165047950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).