CID 159739718

C156H110F26N14O4Pt5 — CID 159739718

IUPAC—
SMILESCC(C)(C)c1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(C)(C)C)c1F)-c1cccc-2c1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)C(C)(C)c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c([N+](=O)[O-])c2F)C(C)(C)c2[c-]c(c(F)c([N+](=O)[O-])c2F)-c2cccc1n2.Cc1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C)c1F)CC2.[C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1[c-]c(c(F)c(C#N)c1F)-c1cccc(n1)C(C)(C)c1cccc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H34F4N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-37(2,3)31-33(40)23-19-25(35(31)42)27-14-10-16-29(44-27)39(7,8)30-17-11-15-28(45-30)26-20-24(22-13-9-12-21(23)18-22)34(41)32(36(26)43)38(4,5)6;1-27(2)15-11-13(23(31)21(25(15)33)29(35,36)37)17-7-5-9-19(41-17)28(3,4)20-10-6-8-18(42-20)14-12-16(27)26(34)22(24(14)32)30(38,39)40;1-29(2)18-12-15(24(31)17(14-35)25(18)32)20-8-6-10-22(37-20)30(3,4)23-11-7-9-21(38-23)16-13-19(29)27(34)28(36-5)26(16)33;1-15-25(30)17-11-12-18-14-20(28(33)16(2)26(18)31)22-8-6-10-24(35-22)29(3,4)23-9-5-7-21(34-23)19(13-17)27(15)32;1-27(2)15-11-13(21(29)25(23(15)31)35(37)38)17-7-5-9-19(33-17)28(3,4)20-10-6-8-18(34-20)14-12-16(27)24(32)26(22(14)30)36(39)40;;;;;/h9-18H,1-8H3;5-10H,1-4H3;6-11H,1-4H3;5-10H,11-12H2,1-4H3;5-10H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyUIYPEBMJDLROKZ-UHFFFAOYSA-N
MW3714.03 g/mol
LogP40.61
Rot. Bonds2

About CID 159739718

CID 159739718 (PubChem CID 159739718) has the molecular formula C156H110F26N14O4Pt5 and a molecular weight of 3714.03 g/mol.

Molecular Properties

Compound NameCID 159739718
PubChem CID159739718
Molecular FormulaC156H110F26N14O4Pt5
Molecular Weight3714.03 g/mol
Exact Mass3711.67
IUPAC Name—
SMILESCC(C)(C)c1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(C)(C)C)c1F)-c1cccc-2c1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)C(C)(C)c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c([N+](=O)[O-])c2F)C(C)(C)c2[c-]c(c(F)c([N+](=O)[O-])c2F)-c2cccc1n2.Cc1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C)c1F)CC2.[C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1[c-]c(c(F)c(C#N)c1F)-c1cccc(n1)C(C)(C)c1cccc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H34F4N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-37(2,3)31-33(40)23-19-25(35(31)42)27-14-10-16-29(44-27)39(7,8)30-17-11-15-28(45-30)26-20-24(22-13-9-12-21(23)18-22)34(41)32(36(26)43)38(4,5)6;1-27(2)15-11-13(23(31)21(25(15)33)29(35,36)37)17-7-5-9-19(41-17)28(3,4)20-10-6-8-18(42-20)14-12-16(27)26(34)22(24(14)32)30(38,39)40;1-29(2)18-12-15(24(31)17(14-35)25(18)32)20-8-6-10-22(37-20)30(3,4)23-11-7-9-21(38-23)16-13-19(29)27(34)28(36-5)26(16)33;1-15-25(30)17-11-12-18-14-20(28(33)16(2)26(18)31)22-8-6-10-24(35-22)29(3,4)23-9-5-7-21(34-23)19(13-17)27(15)32;1-27(2)15-11-13(21(29)25(23(15)31)35(37)38)17-7-5-9-19(33-17)28(3,4)20-10-6-8-18(34-20)14-12-16(27)24(32)26(22(14)30)36(39)40;;;;;/h9-18H,1-8H3;5-10H,1-4H3;6-11H,1-4H3;5-10H,11-12H2,1-4H3;5-10H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyUIYPEBMJDLROKZ-UHFFFAOYSA-N
XLogP40.61
TPSA243.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003714.03
LogP ≤ 540.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159739718?
The IUPAC name of CID 159739718 (CID 159739718) is not available.
What is the SMILES notation for CID 159739718?
The canonical SMILES for CID 159739718 is CC(C)(C)c1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C(C)(C)C)c1F)-c1cccc-2c1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)C(C)(C)c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c([N+](=O)[O-])c2F)C(C)(C)c2[c-]c(c(F)c([N+](=O)[O-])c2F)-c2cccc1n2.Cc1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1cccc(n1)-c1[c-]c(c(F)c(C)c1F)CC2.[C-]#[N+]c1c(F)c2[c-]c(c1F)C(C)(C)c1[c-]c(c(F)c(C#N)c1F)-c1cccc(n1)C(C)(C)c1cccc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159739718?
The InChIKey is UIYPEBMJDLROKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F4N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-37(2,3)31-33(40)23-19-25(35(31)42)27-14-10-16-29(44-27)39(7,8)30-17-11-15-28(45-30)26-20-24(22-13-9-12-21(23)18-22)34(41)32(36(26)43)38(4,5)6;1-27(2)15-11-13(23(31)21(25(15)33)29(35,36)37)17-7-5-9-19(41-17)28(3,4)20-10-6-8-18(42-20)14-12-16(27)26(34)22(24(14)32)30(38,39)40;1-29(2)18-12-15(24(31)17(14-35)25(18)32)20-8-6-10-22(37-20)30(3,4)23-11-7-9-21(38-23)16-13-19(29)27(34)28(36-5)26(16)33;1-15-25(30)17-11-12-18-14-20(28(33)16(2)26(18)31)22-8-6-10-24(35-22)29(3,4)23-9-5-7-21(34-23)19(13-17)27(15)32;1-27(2)15-11-13(21(29)25(23(15)31)35(37)38)17-7-5-9-19(33-17)28(3,4)20-10-6-8-18(34-20)14-12-16(27)24(32)26(22(14)30)36(39)40;;;;;/h9-18H,1-8H3;5-10H,1-4H3;6-11H,1-4H3;5-10H,11-12H2,1-4H3;5-10H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159739718?
CID 159739718 has a molecular weight of 3714.03 g/mol, XLogP of 40.61, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159739718 is sourced from PubChem (CID 159739718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).