CID 158838975

C252H139F5N36Pt8 — CID 158838975

IUPAC—
SMILESCC(C)(C)c1nc2c3[n-]c4c(nc(C(C)(C)C)nc4c3n1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Cc1cc2c3[n-]c4c(cc(C(F)(F)F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Fc1cc2c3[n-]c4c(cc(F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[C-]#[N+]c1cc2c3[n-]c4c(cc(C#N)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccccc3)cc1-c1cccc3c1[n-]c1c(cccc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cc(-c3ccc4ccccc4c3)cc3c1[n-]c1c(cc(-c4ccc5ccccc5c4)cc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cncc3c1[n-]c1c(cncc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1ncnc3c1[n-]c1c(ncnc13)-c1cccc(n1)-c1cccc-2n1
InChIInChI=1S/C48H27N3.C34H19N3.C32H27N7.C30H16F3N3.C30H13N5.C28H13F2N3.C26H13N5.C24H11N7.8Pt/c1-3-10-31-22-33(20-18-29(31)8-1)37-25-39-35-12-5-13-36(24-35)43-14-6-16-45(49-43)46-17-7-15-44(50-46)42-28-38(27-41-40(26-37)47(39)51-48(41)42)34-21-19-30-9-2-4-11-32(30)23-34;1-2-8-21(9-3-1)22-18-23-20-24(19-22)29-14-6-16-31(35-29)32-17-7-15-30(36-32)28-13-5-12-27-26-11-4-10-25(23)33(26)37-34(27)28;1-31(2,3)29-36-23-18-11-7-10-17(16-18)19-12-8-13-20(33-19)21-14-9-15-22(34-21)24-26-28(27(38-29)25(23)35-26)39-30(37-24)32(4,5)6;1-16-11-20-17-5-2-6-18(13-17)24-7-3-9-26(34-24)27-10-4-8-25(35-27)23-15-19(30(31,32)33)14-22-21(12-16)28(20)36-29(22)23;1-32-20-14-21-18-5-2-6-19(13-18)25-7-3-9-27(33-25)28-10-4-8-26(34-28)24-12-17(16-31)11-22-23(15-20)29(21)35-30(22)24;29-17-11-19-15-4-1-5-16(10-15)23-6-2-8-25(31-23)26-9-3-7-24(32-26)22-14-18(30)13-21-20(12-17)27(19)33-28(21)22;1-4-15-10-16(5-1)21-6-2-8-23(29-21)24-9-3-7-22(30-24)20-14-28-13-19-18-12-27-11-17(15)25(18)31-26(19)20;1-4-13-10-14(5-1)19-23-21(27-11-25-19)22-24(31-23)20(26-12-28-22)18-9-3-8-17(30-18)16-7-2-6-15(13)29-16;;;;;;;;/h1-23,25-28H;1-19H;7-15H,1-6H3;2-12,14-15H,1H3;2-12,14-15H;1-9,11-14H;1-9,11-14H;1-9,11-12H;;;;;;;;/q8*-2;8*+2
InChIKeyWRLITAJZCBRVLE-UHFFFAOYSA-N
MW5326.75 g/mol
LogP58.03
Rot. Bonds3

About CID 158838975

CID 158838975 (PubChem CID 158838975) has the molecular formula C252H139F5N36Pt8 and a molecular weight of 5326.75 g/mol.

Molecular Properties

Compound NameCID 158838975
PubChem CID158838975
Molecular FormulaC252H139F5N36Pt8
Molecular Weight5326.75 g/mol
Exact Mass5322.91
IUPAC Name—
SMILESCC(C)(C)c1nc2c3[n-]c4c(nc(C(C)(C)C)nc4c3n1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Cc1cc2c3[n-]c4c(cc(C(F)(F)F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Fc1cc2c3[n-]c4c(cc(F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[C-]#[N+]c1cc2c3[n-]c4c(cc(C#N)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccccc3)cc1-c1cccc3c1[n-]c1c(cccc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cc(-c3ccc4ccccc4c3)cc3c1[n-]c1c(cc(-c4ccc5ccccc5c4)cc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cncc3c1[n-]c1c(cncc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1ncnc3c1[n-]c1c(ncnc13)-c1cccc(n1)-c1cccc-2n1
InChIInChI=1S/C48H27N3.C34H19N3.C32H27N7.C30H16F3N3.C30H13N5.C28H13F2N3.C26H13N5.C24H11N7.8Pt/c1-3-10-31-22-33(20-18-29(31)8-1)37-25-39-35-12-5-13-36(24-35)43-14-6-16-45(49-43)46-17-7-15-44(50-46)42-28-38(27-41-40(26-37)47(39)51-48(41)42)34-21-19-30-9-2-4-11-32(30)23-34;1-2-8-21(9-3-1)22-18-23-20-24(19-22)29-14-6-16-31(35-29)32-17-7-15-30(36-32)28-13-5-12-27-26-11-4-10-25(23)33(26)37-34(27)28;1-31(2,3)29-36-23-18-11-7-10-17(16-18)19-12-8-13-20(33-19)21-14-9-15-22(34-21)24-26-28(27(38-29)25(23)35-26)39-30(37-24)32(4,5)6;1-16-11-20-17-5-2-6-18(13-17)24-7-3-9-26(34-24)27-10-4-8-25(35-27)23-15-19(30(31,32)33)14-22-21(12-16)28(20)36-29(22)23;1-32-20-14-21-18-5-2-6-19(13-18)25-7-3-9-27(33-25)28-10-4-8-26(34-28)24-12-17(16-31)11-22-23(15-20)29(21)35-30(22)24;29-17-11-19-15-4-1-5-16(10-15)23-6-2-8-25(31-23)26-9-3-7-24(32-26)22-14-18(30)13-21-20(12-17)27(19)33-28(21)22;1-4-15-10-16(5-1)21-6-2-8-23(29-21)24-9-3-7-22(30-24)20-14-28-13-19-18-12-27-11-17(15)25(18)31-26(19)20;1-4-13-10-14(5-1)19-23-21(27-11-25-19)22-24(31-23)20(26-12-28-22)18-9-3-8-17(30-18)16-7-2-6-15(13)29-16;;;;;;;;/h1-23,25-28H;1-19H;7-15H,1-6H3;2-12,14-15H,1H3;2-12,14-15H;1-9,11-14H;1-9,11-14H;1-9,11-12H;;;;;;;;/q8*-2;8*+2
InChIKeyWRLITAJZCBRVLE-UHFFFAOYSA-N
XLogP58.03
TPSA476.09 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds3
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005326.75
LogP ≤ 558.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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Frequently Asked Questions

What is the IUPAC name of CID 158838975?
The IUPAC name of CID 158838975 (CID 158838975) is not available.
What is the SMILES notation for CID 158838975?
The canonical SMILES for CID 158838975 is CC(C)(C)c1nc2c3[n-]c4c(nc(C(C)(C)C)nc4c3n1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Cc1cc2c3[n-]c4c(cc(C(F)(F)F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.Fc1cc2c3[n-]c4c(cc(F)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[C-]#[N+]c1cc2c3[n-]c4c(cc(C#N)cc4c3c1)-c1cccc(n1)-c1cccc(n1)-c1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccccc3)cc1-c1cccc3c1[n-]c1c(cccc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cc(-c3ccc4ccccc4c3)cc3c1[n-]c1c(cc(-c4ccc5ccccc5c4)cc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1cncc3c1[n-]c1c(cncc13)-c1cccc(n1)-c1cccc-2n1.[c-]1c2cccc1-c1ncnc3c1[n-]c1c(ncnc13)-c1cccc(n1)-c1cccc-2n1.
What is the InChIKey of CID 158838975?
The InChIKey is WRLITAJZCBRVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3.C34H19N3.C32H27N7.C30H16F3N3.C30H13N5.C28H13F2N3.C26H13N5.C24H11N7.8Pt/c1-3-10-31-22-33(20-18-29(31)8-1)37-25-39-35-12-5-13-36(24-35)43-14-6-16-45(49-43)46-17-7-15-44(50-46)42-28-38(27-41-40(26-37)47(39)51-48(41)42)34-21-19-30-9-2-4-11-32(30)23-34;1-2-8-21(9-3-1)22-18-23-20-24(19-22)29-14-6-16-31(35-29)32-17-7-15-30(36-32)28-13-5-12-27-26-11-4-10-25(23)33(26)37-34(27)28;1-31(2,3)29-36-23-18-11-7-10-17(16-18)19-12-8-13-20(33-19)21-14-9-15-22(34-21)24-26-28(27(38-29)25(23)35-26)39-30(37-24)32(4,5)6;1-16-11-20-17-5-2-6-18(13-17)24-7-3-9-26(34-24)27-10-4-8-25(35-27)23-15-19(30(31,32)33)14-22-21(12-16)28(20)36-29(22)23;1-32-20-14-21-18-5-2-6-19(13-18)25-7-3-9-27(33-25)28-10-4-8-26(34-28)24-12-17(16-31)11-22-23(15-20)29(21)35-30(22)24;29-17-11-19-15-4-1-5-16(10-15)23-6-2-8-25(31-23)26-9-3-7-24(32-26)22-14-18(30)13-21-20(12-17)27(19)33-28(21)22;1-4-15-10-16(5-1)21-6-2-8-23(29-21)24-9-3-7-22(30-24)20-14-28-13-19-18-12-27-11-17(15)25(18)31-26(19)20;1-4-13-10-14(5-1)19-23-21(27-11-25-19)22-24(31-23)20(26-12-28-22)18-9-3-8-17(30-18)16-7-2-6-15(13)29-16;;;;;;;;/h1-23,25-28H;1-19H;7-15H,1-6H3;2-12,14-15H,1H3;2-12,14-15H;1-9,11-14H;1-9,11-14H;1-9,11-12H;;;;;;;;/q8*-2;8*+2.
What are the key properties of CID 158838975?
CID 158838975 has a molecular weight of 5326.75 g/mol, XLogP of 58.03, 3 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158838975 is sourced from PubChem (CID 158838975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).