CID 157328375

C184H182F6N11O6Pt- — CID 157328375

IUPAC—
SMILESC.C.C.C.C.C.CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt]
InChIInChI=1S/C41H34N2O.C41H34N2.C35H30N2O.C29H32N2O.C16H16F6O3.C16H12N3.6CH4.Pt/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-27(38-2)22-24-20-25(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-26(21-24)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;;;;;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-21,23,27H,3,22H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;6*1H4;/q;;;;;-1;;;;;;;
InChIKeyNUJMQXXZDSTNSX-UHFFFAOYSA-N
MW2952.62 g/mol
LogP50.80
Rot. Bonds31

About CID 157328375

CID 157328375 (PubChem CID 157328375) has the molecular formula C184H182F6N11O6Pt- and a molecular weight of 2952.62 g/mol.

Molecular Properties

Compound NameCID 157328375
PubChem CID157328375
Molecular FormulaC184H182F6N11O6Pt-
Molecular Weight2952.62 g/mol
Exact Mass2950.38
IUPAC Name—
SMILESC.C.C.C.C.C.CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt]
InChIInChI=1S/C41H34N2O.C41H34N2.C35H30N2O.C29H32N2O.C16H16F6O3.C16H12N3.6CH4.Pt/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-27(38-2)22-24-20-25(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-26(21-24)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;;;;;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-21,23,27H,3,22H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;6*1H4;/q;;;;;-1;;;;;;;
InChIKeyNUJMQXXZDSTNSX-UHFFFAOYSA-N
XLogP50.80
TPSA163.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002952.62
LogP ≤ 550.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157328375?
The IUPAC name of CID 157328375 (CID 157328375) is not available.
What is the SMILES notation for CID 157328375?
The canonical SMILES for CID 157328375 is C.C.C.C.C.C.CCC(C)COc1ccc(C(C(=O)C(F)(F)F)=C(O)C(F)(F)F)cc1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)OC.CCC(Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1)OC.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.[Pt].
What is the InChIKey of CID 157328375?
The InChIKey is NUJMQXXZDSTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O.C41H34N2.C35H30N2O.C29H32N2O.C16H16F6O3.C16H12N3.6CH4.Pt/c1-3-33(44-2)25-28-12-10-14-31(24-28)42-40-21-9-6-18-36(40)37-27-30(22-23-41(37)42)29-13-11-15-32(26-29)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-27(38-2)22-24-20-25(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-26(21-24)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;1-3-9(2)8-25-11-6-4-10(5-7-11)12(13(23)15(17,18)19)14(24)16(20,21)22;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;;;;;;;/h4-24,26-27,33H,3,25H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-21,23,27H,3,22H2,1-2H3;7-18,20H,6,19H2,1-5H3;4-7,9,23H,3,8H2,1-2H3;3-6,8-9H,1-2H3;6*1H4;/q;;;;;-1;;;;;;;.
What are the key properties of CID 157328375?
CID 157328375 has a molecular weight of 2952.62 g/mol, XLogP of 50.80, 31 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157328375 is sourced from PubChem (CID 157328375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).