CID 157455336

C197H204F4N14O6Pt6-6 — CID 157455336

IUPAC—
SMILESCCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)nc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cc(C(C)(C)C)c3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cnc3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc(-c3ccccc3O)ccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc3c(cc21)C(CCCC)(CCCC)c1cccc(O)c1-3.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C40H47N2O.C35H39N2O.C31H29F2N2O.C31H31N2O.C30H28F2N3O.C30H30N3O.6Pt/c1-5-9-21-39(22-10-6-2)30-20-19-28(34-17-13-14-25-41-34)26-29(30)37-32(39)27-33-38(42-37)36-31(16-15-18-35(36)43)40(33,23-11-7-3)24-12-8-4;1-6-8-18-35(19-9-7-2)27-13-12-15-31(38)32(27)33-28(35)16-17-30(37-33)25-21-24(29-14-10-11-20-36-29)22-26(23-25)34(3,4)5;1-3-5-15-31(16-6-4-2)22-10-9-12-28(36)29(22)30-23(31)13-14-27(35-30)21-18-20(24(32)19-25(21)33)26-11-7-8-17-34-26;1-3-5-18-31(19-6-4-2)25-15-14-22(27-12-9-10-20-32-27)21-24(25)30-26(31)16-17-28(33-30)23-11-7-8-13-29(23)34;1-3-5-15-30(16-6-4-2)21-10-9-12-25(36)26(21)27-22(30)13-14-24(34-27)20-18-19(28(31)35-29(20)32)23-11-7-8-17-33-23;1-3-5-15-30(16-6-4-2)23-10-9-12-27(34)28(23)29-24(30)13-14-26(33-29)22-18-21(19-31-20-22)25-11-7-8-17-32-25;;;;;;/h13-20,25,27,43H,5-12,21-24H2,1-4H3;10-17,20,22-23,38H,6-9,18-19H2,1-5H3;7-14,17,19,36H,3-6,15-16H2,1-2H3;7-17,20,34H,3-6,18-19H2,1-2H3;7-14,17,36H,3-6,15-16H2,1-2H3;7-14,17,19-20,34H,3-6,15-16H2,1-2H3;;;;;;/q6*-1;;;;;;
InChIKeyHSPVIYIGIOUCJJ-UHFFFAOYSA-N
MW4110.35 g/mol
LogP51.39
Rot. Bonds53

About CID 157455336

CID 157455336 (PubChem CID 157455336) has the molecular formula C197H204F4N14O6Pt6-6 and a molecular weight of 4110.35 g/mol.

Molecular Properties

Compound NameCID 157455336
PubChem CID157455336
Molecular FormulaC197H204F4N14O6Pt6-6
Molecular Weight4110.35 g/mol
Exact Mass4107.39
IUPAC Name—
SMILESCCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)nc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cc(C(C)(C)C)c3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cnc3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc(-c3ccccc3O)ccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc3c(cc21)C(CCCC)(CCCC)c1cccc(O)c1-3.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C40H47N2O.C35H39N2O.C31H29F2N2O.C31H31N2O.C30H28F2N3O.C30H30N3O.6Pt/c1-5-9-21-39(22-10-6-2)30-20-19-28(34-17-13-14-25-41-34)26-29(30)37-32(39)27-33-38(42-37)36-31(16-15-18-35(36)43)40(33,23-11-7-3)24-12-8-4;1-6-8-18-35(19-9-7-2)27-13-12-15-31(38)32(27)33-28(35)16-17-30(37-33)25-21-24(29-14-10-11-20-36-29)22-26(23-25)34(3,4)5;1-3-5-15-31(16-6-4-2)22-10-9-12-28(36)29(22)30-23(31)13-14-27(35-30)21-18-20(24(32)19-25(21)33)26-11-7-8-17-34-26;1-3-5-18-31(19-6-4-2)25-15-14-22(27-12-9-10-20-32-27)21-24(25)30-26(31)16-17-28(33-30)23-11-7-8-13-29(23)34;1-3-5-15-30(16-6-4-2)21-10-9-12-25(36)26(21)27-22(30)13-14-24(34-27)20-18-19(28(31)35-29(20)32)23-11-7-8-17-33-23;1-3-5-15-30(16-6-4-2)23-10-9-12-27(34)28(23)29-24(30)13-14-26(33-29)22-18-21(19-31-20-22)25-11-7-8-17-32-25;;;;;;/h13-20,25,27,43H,5-12,21-24H2,1-4H3;10-17,20,22-23,38H,6-9,18-19H2,1-5H3;7-14,17,19,36H,3-6,15-16H2,1-2H3;7-17,20,34H,3-6,18-19H2,1-2H3;7-14,17,36H,3-6,15-16H2,1-2H3;7-14,17,19-20,34H,3-6,15-16H2,1-2H3;;;;;;/q6*-1;;;;;;
InChIKeyHSPVIYIGIOUCJJ-UHFFFAOYSA-N
XLogP51.39
TPSA301.84 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004110.35
LogP ≤ 551.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157455336?
The IUPAC name of CID 157455336 (CID 157455336) is not available.
What is the SMILES notation for CID 157455336?
The canonical SMILES for CID 157455336 is CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)cc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)c(F)nc3F)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cc(C(C)(C)C)c3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3[c-]c(-c4ccccn4)cnc3)nc2-c2c(O)cccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc(-c3ccccc3O)ccc21.CCCCC1(CCCC)c2ccc(-c3ccccn3)[c-]c2-c2nc3c(cc21)C(CCCC)(CCCC)c1cccc(O)c1-3.[Pt].[Pt].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 157455336?
The InChIKey is HSPVIYIGIOUCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2O.C35H39N2O.C31H29F2N2O.C31H31N2O.C30H28F2N3O.C30H30N3O.6Pt/c1-5-9-21-39(22-10-6-2)30-20-19-28(34-17-13-14-25-41-34)26-29(30)37-32(39)27-33-38(42-37)36-31(16-15-18-35(36)43)40(33,23-11-7-3)24-12-8-4;1-6-8-18-35(19-9-7-2)27-13-12-15-31(38)32(27)33-28(35)16-17-30(37-33)25-21-24(29-14-10-11-20-36-29)22-26(23-25)34(3,4)5;1-3-5-15-31(16-6-4-2)22-10-9-12-28(36)29(22)30-23(31)13-14-27(35-30)21-18-20(24(32)19-25(21)33)26-11-7-8-17-34-26;1-3-5-18-31(19-6-4-2)25-15-14-22(27-12-9-10-20-32-27)21-24(25)30-26(31)16-17-28(33-30)23-11-7-8-13-29(23)34;1-3-5-15-30(16-6-4-2)21-10-9-12-25(36)26(21)27-22(30)13-14-24(34-27)20-18-19(28(31)35-29(20)32)23-11-7-8-17-33-23;1-3-5-15-30(16-6-4-2)23-10-9-12-27(34)28(23)29-24(30)13-14-26(33-29)22-18-21(19-31-20-22)25-11-7-8-17-32-25;;;;;;/h13-20,25,27,43H,5-12,21-24H2,1-4H3;10-17,20,22-23,38H,6-9,18-19H2,1-5H3;7-14,17,19,36H,3-6,15-16H2,1-2H3;7-17,20,34H,3-6,18-19H2,1-2H3;7-14,17,36H,3-6,15-16H2,1-2H3;7-14,17,19-20,34H,3-6,15-16H2,1-2H3;;;;;;/q6*-1;;;;;;.
What are the key properties of CID 157455336?
CID 157455336 has a molecular weight of 4110.35 g/mol, XLogP of 51.39, 53 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157455336 is sourced from PubChem (CID 157455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).