CID 159848345

C119H112F12N26Pt5 — CID 159848345

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1.CC(C)(c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-21(2,17-5-3-7-19(30-17)32-11-9-15(13-32)22(24,25)26)18-6-4-8-20(31-18)33-12-10-16(14-33)23(27,28)29;1-19(2,13-5-3-7-17(30-13)32-9-15(28-11-32)20(22,23)24)14-6-4-8-18(31-14)33-10-16(29-12-33)21(25,26)27;1-21(2,19-13-15-24(22-19)17-9-5-3-6-10-17)20-14-16-25(23-20)18-11-7-4-8-12-18;;;;;/h9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyPJBWGSDGSZPRRO-UHFFFAOYSA-N
MW3109.75 g/mol
LogP25.54
Rot. Bonds20

About CID 159848345

CID 159848345 (PubChem CID 159848345) has the molecular formula C119H112F12N26Pt5 and a molecular weight of 3109.75 g/mol.

Molecular Properties

Compound NameCID 159848345
PubChem CID159848345
Molecular FormulaC119H112F12N26Pt5
Molecular Weight3109.75 g/mol
Exact Mass3107.76
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1.CC(C)(c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-21(2,17-5-3-7-19(30-17)32-11-9-15(13-32)22(24,25)26)18-6-4-8-20(31-18)33-12-10-16(14-33)23(27,28)29;1-19(2,13-5-3-7-17(30-13)32-9-15(28-11-32)20(22,23)24)14-6-4-8-18(31-14)33-10-16(29-12-33)21(25,26)27;1-21(2,19-13-15-24(22-19)17-9-5-3-6-10-17)20-14-16-25(23-20)18-11-7-4-8-12-18;;;;;/h9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyPJBWGSDGSZPRRO-UHFFFAOYSA-N
XLogP25.54
TPSA255.54 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003109.75
LogP ≤ 525.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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 159848345?
The IUPAC name of CID 159848345 (CID 159848345) is not available.
What is the SMILES notation for CID 159848345?
The canonical SMILES for CID 159848345 is CC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)c2)n1.CC(C)(c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1)c1cccc(-n2[c-]nc(C(F)(F)F)c2)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159848345?
The InChIKey is PJBWGSDGSZPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-21(2,17-5-3-7-19(30-17)32-11-9-15(13-32)22(24,25)26)18-6-4-8-20(31-18)33-12-10-16(14-33)23(27,28)29;1-19(2,13-5-3-7-17(30-13)32-9-15(28-11-32)20(22,23)24)14-6-4-8-18(31-14)33-10-16(29-12-33)21(25,26)27;1-21(2,19-13-15-24(22-19)17-9-5-3-6-10-17)20-14-16-25(23-20)18-11-7-4-8-12-18;;;;;/h9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159848345?
CID 159848345 has a molecular weight of 3109.75 g/mol, XLogP of 25.54, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159848345 is sourced from PubChem (CID 159848345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).