CID 157276404

C154H130F7N27Pt5S — CID 157276404

IUPAC—
SMILESCC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2F)C(C)(C)c2[c-]n(nc2C#N)-c2cccc1n2.Cc1cc2nn1C(C)(C)n1nc(cc1C)-c1[c-]c(cc(C(C)(C)C)c1)-c1cccc(c1)-c1[c-]c-2ccc1.Cc1ccc2[c-]c1-c1nc(cn1C)C(c1ccccc1)(c1ccccc1)c1cn(C)c(n1)-c1[c-]c(ccc1)C(C)(C)C2(C)C.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1ccccc1-c1[c-]n(nc1C(F)(F)F)-c1cccc(n1)Sc1cccc-2n1.[C-]#[N+]c1nn2[c-]c1C(C)(C)C(C)(C)c1[c-]n(nc1C(C)(C)C)-c1cncc(n1)C(C)(C)c1cncc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H38N4.C33H32N4.C28H31N9.C27H10F5N5S.C26H19F2N5.5Pt/c1-27-21-22-32-24-33(27)37-42-35(26-44(37)7)40(29-16-10-8-11-17-29,30-18-12-9-13-19-30)34-25-43(6)36(41-34)28-15-14-20-31(23-28)38(2,3)39(32,4)5;1-21-14-30-26-13-9-11-24(17-26)23-10-8-12-25(16-23)27-18-28(20-29(19-27)32(3,4)5)31-15-22(2)37(35-31)33(6,7)36(21)34-30;1-25(2,3)23-17-15-36(34-23)21-13-30-11-19(32-21)26(4,5)20-12-31-14-22(33-20)37-16-18(24(29-10)35-37)28(8,9)27(17,6)7;1-33-25-23(28)16-12-17(24(25)29)19-8-4-10-21(34-19)38-22-11-5-9-20(35-22)37-13-18(26(36-37)27(30,31)32)15-7-3-2-6-14(15)16;1-25(2)16-11-15(18(27)12-19(16)28)20-7-5-8-22(30-20)26(3,4)23-9-6-10-24(31-23)33-14-17(25)21(13-29)32-33;;;;;/h8-22,25-26H,1-7H3;8-16,19-20H,1-7H3;11-14H,1-9H3;2-11H;5-10,12H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyNSGOJZLZFZHEIB-UHFFFAOYSA-N
MW3499.37 g/mol
LogP33.75
Rot. Bonds2

About CID 157276404

CID 157276404 (PubChem CID 157276404) has the molecular formula C154H130F7N27Pt5S and a molecular weight of 3499.37 g/mol.

Molecular Properties

Compound NameCID 157276404
PubChem CID157276404
Molecular FormulaC154H130F7N27Pt5S
Molecular Weight3499.37 g/mol
Exact Mass3496.89
IUPAC Name—
SMILESCC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2F)C(C)(C)c2[c-]n(nc2C#N)-c2cccc1n2.Cc1cc2nn1C(C)(C)n1nc(cc1C)-c1[c-]c(cc(C(C)(C)C)c1)-c1cccc(c1)-c1[c-]c-2ccc1.Cc1ccc2[c-]c1-c1nc(cn1C)C(c1ccccc1)(c1ccccc1)c1cn(C)c(n1)-c1[c-]c(ccc1)C(C)(C)C2(C)C.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1ccccc1-c1[c-]n(nc1C(F)(F)F)-c1cccc(n1)Sc1cccc-2n1.[C-]#[N+]c1nn2[c-]c1C(C)(C)C(C)(C)c1[c-]n(nc1C(C)(C)C)-c1cncc(n1)C(C)(C)c1cncc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H38N4.C33H32N4.C28H31N9.C27H10F5N5S.C26H19F2N5.5Pt/c1-27-21-22-32-24-33(27)37-42-35(26-44(37)7)40(29-16-10-8-11-17-29,30-18-12-9-13-19-30)34-25-43(6)36(41-34)28-15-14-20-31(23-28)38(2,3)39(32,4)5;1-21-14-30-26-13-9-11-24(17-26)23-10-8-12-25(16-23)27-18-28(20-29(19-27)32(3,4)5)31-15-22(2)37(35-31)33(6,7)36(21)34-30;1-25(2,3)23-17-15-36(34-23)21-13-30-11-19(32-21)26(4,5)20-12-31-14-22(33-20)37-16-18(24(29-10)35-37)28(8,9)27(17,6)7;1-33-25-23(28)16-12-17(24(25)29)19-8-4-10-21(34-19)38-22-11-5-9-20(35-22)37-13-18(26(36-37)27(30,31)32)15-7-3-2-6-14(15)16;1-25(2)16-11-15(18(27)12-19(16)28)20-7-5-8-22(30-20)26(3,4)23-9-6-10-24(31-23)33-14-17(25)21(13-29)32-33;;;;;/h8-22,25-26H,1-7H3;8-16,19-20H,1-7H3;11-14H,1-9H3;2-11H;5-10,12H,1-4H3;;;;;/q5*-2;5*+2
InChIKeyNSGOJZLZFZHEIB-UHFFFAOYSA-N
XLogP33.75
TPSA278.19 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003499.37
LogP ≤ 533.75
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 157276404?
The IUPAC name of CID 157276404 (CID 157276404) is not available.
What is the SMILES notation for CID 157276404?
The canonical SMILES for CID 157276404 is CC1(C)c2cccc(n2)-c2[c-]c(c(F)cc2F)C(C)(C)c2[c-]n(nc2C#N)-c2cccc1n2.Cc1cc2nn1C(C)(C)n1nc(cc1C)-c1[c-]c(cc(C(C)(C)C)c1)-c1cccc(c1)-c1[c-]c-2ccc1.Cc1ccc2[c-]c1-c1nc(cn1C)C(c1ccccc1)(c1ccccc1)c1cn(C)c(n1)-c1[c-]c(ccc1)C(C)(C)C2(C)C.[C-]#[N+]c1c(F)c2[c-]c(c1F)-c1ccccc1-c1[c-]n(nc1C(F)(F)F)-c1cccc(n1)Sc1cccc-2n1.[C-]#[N+]c1nn2[c-]c1C(C)(C)C(C)(C)c1[c-]n(nc1C(C)(C)C)-c1cncc(n1)C(C)(C)c1cncc-2n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157276404?
The InChIKey is NSGOJZLZFZHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4.C33H32N4.C28H31N9.C27H10F5N5S.C26H19F2N5.5Pt/c1-27-21-22-32-24-33(27)37-42-35(26-44(37)7)40(29-16-10-8-11-17-29,30-18-12-9-13-19-30)34-25-43(6)36(41-34)28-15-14-20-31(23-28)38(2,3)39(32,4)5;1-21-14-30-26-13-9-11-24(17-26)23-10-8-12-25(16-23)27-18-28(20-29(19-27)32(3,4)5)31-15-22(2)37(35-31)33(6,7)36(21)34-30;1-25(2,3)23-17-15-36(34-23)21-13-30-11-19(32-21)26(4,5)20-12-31-14-22(33-20)37-16-18(24(29-10)35-37)28(8,9)27(17,6)7;1-33-25-23(28)16-12-17(24(25)29)19-8-4-10-21(34-19)38-22-11-5-9-20(35-22)37-13-18(26(36-37)27(30,31)32)15-7-3-2-6-14(15)16;1-25(2)16-11-15(18(27)12-19(16)28)20-7-5-8-22(30-20)26(3,4)23-9-6-10-24(31-23)33-14-17(25)21(13-29)32-33;;;;;/h8-22,25-26H,1-7H3;8-16,19-20H,1-7H3;11-14H,1-9H3;2-11H;5-10,12H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157276404?
CID 157276404 has a molecular weight of 3499.37 g/mol, XLogP of 33.75, 2 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157276404 is sourced from PubChem (CID 157276404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).