CID 158971339

C152H134F12N30O2Pt6 — CID 158971339

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-]ccc3c2oc2ccccc23)n1)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C33H22N4O2.C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.6Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-27(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;;;;;;/h3-12,15-20H,1-2H3;9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeyUEMJHIVTJHUZRJ-UHFFFAOYSA-N
MW3811.40 g/mol
LogP33.32
Rot. Bonds24

About CID 158971339

CID 158971339 (PubChem CID 158971339) has the molecular formula C152H134F12N30O2Pt6 and a molecular weight of 3811.40 g/mol.

Molecular Properties

Compound NameCID 158971339
PubChem CID158971339
Molecular FormulaC152H134F12N30O2Pt6
Molecular Weight3811.40 g/mol
Exact Mass3808.90
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-]ccc3c2oc2ccccc23)n1)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C33H22N4O2.C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.6Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-27(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;;;;;;/h3-12,15-20H,1-2H3;9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeyUEMJHIVTJHUZRJ-UHFFFAOYSA-N
XLogP33.32
TPSA317.46 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003811.40
LogP ≤ 533.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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 158971339?
The IUPAC name of CID 158971339 (CID 158971339) is not available.
What is the SMILES notation for CID 158971339?
The canonical SMILES for CID 158971339 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-]ccc3c2oc2ccccc23)n1)c1ccn(-c2[c-]ccc3c2oc2ccccc23)n1.CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158971339?
The InChIKey is UEMJHIVTJHUZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O2.C29H34N4.C25H30N8.C23H16F6N4.C21H14F6N6.C21H18N4.6Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-27(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;;;;;;/h3-12,15-20H,1-2H3;9-16,19-20H,1-8H3;9-14H,1-8H3;3-10,13-14H,1-2H3;3-10H,1-2H3;3-9,11,13-16H,1-2H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 158971339?
CID 158971339 has a molecular weight of 3811.40 g/mol, XLogP of 33.32, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158971339 is sourced from PubChem (CID 158971339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).