CID 157402541

C152H103F15N14O2Pt5 — CID 157402541

IUPAC—
SMILESCC(C)(C)c1c(F)c[c-]c(-c2cccc(-c3[c-]c(C(C)(C)c4cccc(-c5ccccn5)c4)c(F)c(C(C)(C)C)c3F)n2)c1F.CC(C)(c1cccc(-c2[c-]c(-c3cccc(-c4[c-]ccc(F)c4)n3)ccc2)c1)c1ccccn1.CC1(C)c2[c-]c(cc(C(F)(F)F)c2)-c2cccc(n2)-c2[c-]c(cc(C(F)(F)F)c2)C(C)(C)c2cccc1n2.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1cccc(n1)-c1[c-]c(c(F)c(C#N)c1F)C(=O)c1cccc(n1)C2=O.[C-]#[N+]c1cc(CCc2ccccn2)[c-]c(-c2cccc(-c3[c-]ccc(C#N)c3)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H36F4N2.C31H23FN2.C30H22F6N2.C26H6F4N4O2.C26H16N4.5Pt/c1-37(2,3)32-28(40)19-18-25(34(32)41)30-16-12-17-31(45-30)26-22-27(36(43)33(35(26)42)38(4,5)6)39(7,8)24-14-11-13-23(21-24)29-15-9-10-20-44-29;1-31(2,30-17-3-4-18-33-30)26-13-6-10-23(20-26)22-9-5-11-24(19-22)28-15-8-16-29(34-28)25-12-7-14-27(32)21-25;1-27(2)19-11-17(13-21(15-19)29(31,32)33)23-7-5-8-24(37-23)18-12-20(16-22(14-18)30(34,35)36)28(3,4)26-10-6-9-25(27)38-26;1-32-24-22(29)12-9-14(23(24)30)26(36)19-7-3-6-18(34-19)25(35)13-8-11(16-4-2-5-17(12)33-16)20(27)15(10-31)21(13)28;1-28-24-16-19(11-12-23-8-2-3-13-29-23)14-22(17-24)26-10-5-9-25(30-26)21-7-4-6-20(15-21)18-27;;;;;/h9-17,19-21H,1-8H3;3-11,13-18,20-21H,1-2H3;5-10,13-16H,1-4H3;2-7H;2-6,8-10,13,15-17H,11-12H2;;;;;/q5*-2;5*+2
InChIKeyQQKQYMLLTQQIKT-UHFFFAOYSA-N
MW3417.95 g/mol
LogP37.28
Rot. Bonds15

About CID 157402541

CID 157402541 (PubChem CID 157402541) has the molecular formula C152H103F15N14O2Pt5 and a molecular weight of 3417.95 g/mol.

Molecular Properties

Compound NameCID 157402541
PubChem CID157402541
Molecular FormulaC152H103F15N14O2Pt5
Molecular Weight3417.95 g/mol
Exact Mass3415.64
IUPAC Name—
SMILESCC(C)(C)c1c(F)c[c-]c(-c2cccc(-c3[c-]c(C(C)(C)c4cccc(-c5ccccn5)c4)c(F)c(C(C)(C)C)c3F)n2)c1F.CC(C)(c1cccc(-c2[c-]c(-c3cccc(-c4[c-]ccc(F)c4)n3)ccc2)c1)c1ccccn1.CC1(C)c2[c-]c(cc(C(F)(F)F)c2)-c2cccc(n2)-c2[c-]c(cc(C(F)(F)F)c2)C(C)(C)c2cccc1n2.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1cccc(n1)-c1[c-]c(c(F)c(C#N)c1F)C(=O)c1cccc(n1)C2=O.[C-]#[N+]c1cc(CCc2ccccn2)[c-]c(-c2cccc(-c3[c-]ccc(C#N)c3)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H36F4N2.C31H23FN2.C30H22F6N2.C26H6F4N4O2.C26H16N4.5Pt/c1-37(2,3)32-28(40)19-18-25(34(32)41)30-16-12-17-31(45-30)26-22-27(36(43)33(35(26)42)38(4,5)6)39(7,8)24-14-11-13-23(21-24)29-15-9-10-20-44-29;1-31(2,30-17-3-4-18-33-30)26-13-6-10-23(20-26)22-9-5-11-24(19-22)28-15-8-16-29(34-28)25-12-7-14-27(32)21-25;1-27(2)19-11-17(13-21(15-19)29(31,32)33)23-7-5-8-24(37-23)18-12-20(16-22(14-18)30(34,35)36)28(3,4)26-10-6-9-25(27)38-26;1-32-24-22(29)12-9-14(23(24)30)26(36)19-7-3-6-18(34-19)25(35)13-8-11(16-4-2-5-17(12)33-16)20(27)15(10-31)21(13)28;1-28-24-16-19(11-12-23-8-2-3-13-29-23)14-22(17-24)26-10-5-9-25(30-26)21-7-4-6-20(15-21)18-27;;;;;/h9-17,19-21H,1-8H3;3-11,13-18,20-21H,1-2H3;5-10,13-16H,1-4H3;2-7H;2-6,8-10,13,15-17H,11-12H2;;;;;/q5*-2;5*+2
InChIKeyQQKQYMLLTQQIKT-UHFFFAOYSA-N
XLogP37.28
TPSA219.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003417.95
LogP ≤ 537.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157402541?
The IUPAC name of CID 157402541 (CID 157402541) is not available.
What is the SMILES notation for CID 157402541?
The canonical SMILES for CID 157402541 is CC(C)(C)c1c(F)c[c-]c(-c2cccc(-c3[c-]c(C(C)(C)c4cccc(-c5ccccn5)c4)c(F)c(C(C)(C)C)c3F)n2)c1F.CC(C)(c1cccc(-c2[c-]c(-c3cccc(-c4[c-]ccc(F)c4)n3)ccc2)c1)c1ccccn1.CC1(C)c2[c-]c(cc(C(F)(F)F)c2)-c2cccc(n2)-c2[c-]c(cc(C(F)(F)F)c2)C(C)(C)c2cccc1n2.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1cccc(n1)-c1[c-]c(c(F)c(C#N)c1F)C(=O)c1cccc(n1)C2=O.[C-]#[N+]c1cc(CCc2ccccn2)[c-]c(-c2cccc(-c3[c-]ccc(C#N)c3)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157402541?
The InChIKey is QQKQYMLLTQQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N2.C31H23FN2.C30H22F6N2.C26H6F4N4O2.C26H16N4.5Pt/c1-37(2,3)32-28(40)19-18-25(34(32)41)30-16-12-17-31(45-30)26-22-27(36(43)33(35(26)42)38(4,5)6)39(7,8)24-14-11-13-23(21-24)29-15-9-10-20-44-29;1-31(2,30-17-3-4-18-33-30)26-13-6-10-23(20-26)22-9-5-11-24(19-22)28-15-8-16-29(34-28)25-12-7-14-27(32)21-25;1-27(2)19-11-17(13-21(15-19)29(31,32)33)23-7-5-8-24(37-23)18-12-20(16-22(14-18)30(34,35)36)28(3,4)26-10-6-9-25(27)38-26;1-32-24-22(29)12-9-14(23(24)30)26(36)19-7-3-6-18(34-19)25(35)13-8-11(16-4-2-5-17(12)33-16)20(27)15(10-31)21(13)28;1-28-24-16-19(11-12-23-8-2-3-13-29-23)14-22(17-24)26-10-5-9-25(30-26)21-7-4-6-20(15-21)18-27;;;;;/h9-17,19-21H,1-8H3;3-11,13-18,20-21H,1-2H3;5-10,13-16H,1-4H3;2-7H;2-6,8-10,13,15-17H,11-12H2;;;;;/q5*-2;5*+2.
What are the key properties of CID 157402541?
CID 157402541 has a molecular weight of 3417.95 g/mol, XLogP of 37.28, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157402541 is sourced from PubChem (CID 157402541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).