CID 158874289

C240H216F3N15O4Pt2-4 — CID 158874289

IUPAC—
SMILESCCC(C)COc1cccc(C(C(=O)C(F)(F)F)=C(C)O)c1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1cc(C)c(-c2cc(C)c3c(c2)C2C=C[C-]=C2c2[c-]cccc2-3)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)cccc1n1cc(C)nc21.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt].[Pt]
InChIInChI=1S/C47H37N3.C41H34N2.C35H30N2.C31H30.C29H32N2O.C24H20N3.C17H14N3.C16H19F3O3.2Pt/c1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-19(2)14-23-15-20(3)30(21(4)16-23)24-17-22(5)31-28-11-8-7-10-26(28)25-12-9-13-27(25)29(31)18-24;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;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;1-10-5-4-6-14-15(10)16-13(8-7-11(2)18-16)17-19-12(3)9-20(14)17;1-4-10(2)9-22-13-7-5-6-12(8-13)14(11(3)20)15(21)16(17,18)19;;/h4-27,29-31H,3,28H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;7-9,11,13,15-19,27H,6,14H2,1-5H3;7-18,20H,6,19H2,1-5H3;5,7-13H,1-4H3;4-7,9H,1-3H3;5-8,10,20H,4,9H2,1-3H3;;/q;;;-2;;2*-1;;;
InChIKeyILSHIYGZEGHJQA-UHFFFAOYSA-N
MW3821.62 g/mol
LogP63.34
Rot. Bonds34

About CID 158874289

CID 158874289 (PubChem CID 158874289) has the molecular formula C240H216F3N15O4Pt2-4 and a molecular weight of 3821.62 g/mol.

Molecular Properties

Compound NameCID 158874289
PubChem CID158874289
Molecular FormulaC240H216F3N15O4Pt2-4
Molecular Weight3821.62 g/mol
Exact Mass3818.64
IUPAC Name—
SMILESCCC(C)COc1cccc(C(C(=O)C(F)(F)F)=C(C)O)c1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1cc(C)c(-c2cc(C)c3c(c2)C2C=C[C-]=C2c2[c-]cccc2-3)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)cccc1n1cc(C)nc21.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt].[Pt]
InChIInChI=1S/C47H37N3.C41H34N2.C35H30N2.C31H30.C29H32N2O.C24H20N3.C17H14N3.C16H19F3O3.2Pt/c1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-19(2)14-23-15-20(3)30(21(4)16-23)24-17-22(5)31-28-11-8-7-10-26(28)25-12-9-13-27(25)29(31)18-24;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;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;1-10-5-4-6-14-15(10)16-13(8-7-11(2)18-16)17-19-12(3)9-20(14)17;1-4-10(2)9-22-13-7-5-6-12(8-13)14(11(3)20)15(21)16(17,18)19;;/h4-27,29-31H,3,28H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;7-9,11,13,15-19,27H,6,14H2,1-5H3;7-18,20H,6,19H2,1-5H3;5,7-13H,1-4H3;4-7,9H,1-3H3;5-8,10,20H,4,9H2,1-3H3;;/q;;;-2;;2*-1;;;
InChIKeyILSHIYGZEGHJQA-UHFFFAOYSA-N
XLogP63.34
TPSA180.34 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003821.62
LogP ≤ 563.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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 158874289?
The IUPAC name of CID 158874289 (CID 158874289) is not available.
What is the SMILES notation for CID 158874289?
The canonical SMILES for CID 158874289 is CCC(C)COc1cccc(C(C(=O)C(F)(F)F)=C(C)O)c1.CCC(C)Cc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.CCC(C)Cc1cc(C)c(-c2cc(C)c3c(c2)C2C=C[C-]=C2c2[c-]cccc2-3)c(C)c1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.CCC(C)Cc1cccc(-n2c3ccccc3c3cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)ccc32)c1.Cc1c[c-]c2c(n1)c1c(C)cccc1n1cc(C)nc21.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Pt].[Pt].
What is the InChIKey of CID 158874289?
The InChIKey is ILSHIYGZEGHJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3.C41H34N2.C35H30N2.C31H30.C29H32N2O.C24H20N3.C17H14N3.C16H19F3O3.2Pt/c1-3-31(2)28-32-20-22-33(23-21-32)48-46-26-24-34(49-42-16-8-4-12-36(42)37-13-5-9-17-43(37)49)29-40(46)41-30-35(25-27-47(41)48)50-44-18-10-6-14-38(44)39-15-7-11-19-45(39)50;1-3-28(2)24-29-12-10-14-32(25-29)42-40-21-9-6-18-36(40)37-27-31(22-23-41(37)42)30-13-11-15-33(26-30)43-38-19-7-4-16-34(38)35-17-5-8-20-39(35)43;1-3-24(2)20-25-21-26(36-32-16-8-4-12-28(32)29-13-5-9-17-33(29)36)23-27(22-25)37-34-18-10-6-14-30(34)31-15-7-11-19-35(31)37;1-6-19(2)14-23-15-20(3)30(21(4)16-23)24-17-22(5)31-28-11-8-7-10-26(28)25-12-9-13-27(25)29(31)18-24;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;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;1-10-5-4-6-14-15(10)16-13(8-7-11(2)18-16)17-19-12(3)9-20(14)17;1-4-10(2)9-22-13-7-5-6-12(8-13)14(11(3)20)15(21)16(17,18)19;;/h4-27,29-31H,3,28H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-19,21-24H,3,20H2,1-2H3;7-9,11,13,15-19,27H,6,14H2,1-5H3;7-18,20H,6,19H2,1-5H3;5,7-13H,1-4H3;4-7,9H,1-3H3;5-8,10,20H,4,9H2,1-3H3;;/q;;;-2;;2*-1;;;.
What are the key properties of CID 158874289?
CID 158874289 has a molecular weight of 3821.62 g/mol, XLogP of 63.34, 34 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158874289 is sourced from PubChem (CID 158874289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).