CID 158847647

C162H124F22N14O4Pt5 — CID 158847647

IUPAC—
SMILESCC(C)(c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1)c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1.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/C45H48N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-43(2,41-13-5-11-39(46-41)35-7-3-9-37(21-35)44-23-29-15-30(24-44)17-31(16-29)25-44)42-14-6-12-40(47-42)36-8-4-10-38(22-36)45-26-32-18-33(27-45)20-34(19-32)28-45;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;;;;;/h3-6,9-14,21-22,29-34H,15-20,23-28H2,1-2H3;5-10H,1-4H3;6-11H,1-4H3;5-10H,11-12H2,1-4H3;5-10H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyLQRIDPIZSAJBEQ-UHFFFAOYSA-N
MW3724.21 g/mol
LogP40.74
Rot. Bonds8

About CID 158847647

CID 158847647 (PubChem CID 158847647) has the molecular formula C162H124F22N14O4Pt5 and a molecular weight of 3724.21 g/mol.

Molecular Properties

Compound NameCID 158847647
PubChem CID158847647
Molecular FormulaC162H124F22N14O4Pt5
Molecular Weight3724.21 g/mol
Exact Mass3721.78
IUPAC Name—
SMILESCC(C)(c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1)c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1.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/C45H48N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-43(2,41-13-5-11-39(46-41)35-7-3-9-37(21-35)44-23-29-15-30(24-44)17-31(16-29)25-44)42-14-6-12-40(47-42)36-8-4-10-38(22-36)45-26-32-18-33(27-45)20-34(19-32)28-45;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;;;;;/h3-6,9-14,21-22,29-34H,15-20,23-28H2,1-2H3;5-10H,1-4H3;6-11H,1-4H3;5-10H,11-12H2,1-4H3;5-10H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyLQRIDPIZSAJBEQ-UHFFFAOYSA-N
XLogP40.74
TPSA243.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003724.21
LogP ≤ 540.74
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'}

Analyze CID 158847647 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158847647?
The IUPAC name of CID 158847647 (CID 158847647) is not available.
What is the SMILES notation for CID 158847647?
The canonical SMILES for CID 158847647 is CC(C)(c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1)c1cccc(-c2[c-]ccc(C34CC5CC(CC(C5)C3)C4)c2)n1.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 158847647?
The InChIKey is LQRIDPIZSAJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2.C30H18F10N2.C30H18F4N4.C29H22F4N2.C28H18F4N4O4.5Pt/c1-43(2,41-13-5-11-39(46-41)35-7-3-9-37(21-35)44-23-29-15-30(24-44)17-31(16-29)25-44)42-14-6-12-40(47-42)36-8-4-10-38(22-36)45-26-32-18-33(27-45)20-34(19-32)28-45;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;;;;;/h3-6,9-14,21-22,29-34H,15-20,23-28H2,1-2H3;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 158847647?
CID 158847647 has a molecular weight of 3724.21 g/mol, XLogP of 40.74, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158847647 is sourced from PubChem (CID 158847647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).