CID 158671554

C160H137F14N15OPt5 — CID 158671554

IUPAC—
SMILESCC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)-c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cncc-2n1.CC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1cccc(n1)C2(C)C.CC(C)(C)c1cc[c-]c(-c2cccc(C(=O)c3[c-]c(-c4ccccn4)ccc3)n2)c1.CC(C)(c1cccc(-c2[c-]cc(F)c(C(F)(F)F)c2F)n1)c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)c(F)c(C(F)(F)F)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3[c-]c(-n4cccn4)c(F)c(C#N)c3F)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C38H44N2.C35H19F10N3.C35H39N3.C27H22N2O.C25H13F4N5.5Pt/c1-34(2,3)27-22-28-24-29(23-27)38(10,11)33-20-14-18-31(40-33)36(6,7)26-16-12-15-25(21-26)35(4,5)30-17-13-19-32(39-30)37(28,8)9;1-33(2,26-14-8-12-23(46-26)19-15-16-22(36)27(29(19)37)34(40,41)42)21-17-20(30(38)28(31(21)39)35(43,44)45)32-47-24-11-6-7-13-25(24)48(32)18-9-4-3-5-10-18;1-32(2,3)24-14-22-16-27(19-24)35(9,10)31-21-36-20-29(38-31)23-15-25(33(4,5)6)18-26(17-23)34(7,8)30-13-11-12-28(22)37-30;1-27(2,3)22-12-7-10-20(18-22)24-14-8-15-25(29-24)26(30)21-11-6-9-19(17-21)23-13-4-5-16-28-23;1-25(2,16-12-19(34-11-5-10-32-34)22(28)15(13-30)21(16)27)20-7-4-6-18(33-20)14-8-9-17(26)24(31-3)23(14)29;;;;;/h12-20,22-23H,1-11H3;3-14,16H,1-2H3;11-15,18-21H,1-10H3;4-9,11-16,18H,1-3H3;4-7,9-11H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyWNMCLLJZVUCPOO-UHFFFAOYSA-N
MW3527.32 g/mol
LogP39.40
Rot. Bonds13

About CID 158671554

CID 158671554 (PubChem CID 158671554) has the molecular formula C160H137F14N15OPt5 and a molecular weight of 3527.32 g/mol.

Molecular Properties

Compound NameCID 158671554
PubChem CID158671554
Molecular FormulaC160H137F14N15OPt5
Molecular Weight3527.32 g/mol
Exact Mass3524.91
IUPAC Name—
SMILESCC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)-c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cncc-2n1.CC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1cccc(n1)C2(C)C.CC(C)(C)c1cc[c-]c(-c2cccc(C(=O)c3[c-]c(-c4ccccn4)ccc3)n2)c1.CC(C)(c1cccc(-c2[c-]cc(F)c(C(F)(F)F)c2F)n1)c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)c(F)c(C(F)(F)F)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3[c-]c(-n4cccn4)c(F)c(C#N)c3F)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C38H44N2.C35H19F10N3.C35H39N3.C27H22N2O.C25H13F4N5.5Pt/c1-34(2,3)27-22-28-24-29(23-27)38(10,11)33-20-14-18-31(40-33)36(6,7)26-16-12-15-25(21-26)35(4,5)30-17-13-19-32(39-30)37(28,8)9;1-33(2,26-14-8-12-23(46-26)19-15-16-22(36)27(29(19)37)34(40,41)42)21-17-20(30(38)28(31(21)39)35(43,44)45)32-47-24-11-6-7-13-25(24)48(32)18-9-4-3-5-10-18;1-32(2,3)24-14-22-16-27(19-24)35(9,10)31-21-36-20-29(38-31)23-15-25(33(4,5)6)18-26(17-23)34(7,8)30-13-11-12-28(22)37-30;1-27(2,3)22-12-7-10-20(18-22)24-14-8-15-25(29-24)26(30)21-11-6-9-19(17-21)23-13-4-5-16-28-23;1-25(2,16-12-19(34-11-5-10-32-34)22(28)15(13-30)21(16)27)20-7-4-6-18(33-20)14-8-9-17(26)24(31-3)23(14)29;;;;;/h12-20,22-23H,1-11H3;3-14,16H,1-2H3;11-15,18-21H,1-10H3;4-9,11-16,18H,1-3H3;4-7,9-11H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyWNMCLLJZVUCPOO-UHFFFAOYSA-N
XLogP39.40
TPSA196.87 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003527.32
LogP ≤ 539.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 158671554?
The IUPAC name of CID 158671554 (CID 158671554) is not available.
What is the SMILES notation for CID 158671554?
The canonical SMILES for CID 158671554 is CC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)-c1[c-]c(cc(C(C)(C)C)c1)C(C)(C)c1cncc-2n1.CC(C)(C)c1cc2[c-]c(c1)C(C)(C)c1cccc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1cccc(n1)C2(C)C.CC(C)(C)c1cc[c-]c(-c2cccc(C(=O)c3[c-]c(-c4ccccn4)ccc3)n2)c1.CC(C)(c1cccc(-c2[c-]cc(F)c(C(F)(F)F)c2F)n1)c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)c(F)c(C(F)(F)F)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(C)(C)c3[c-]c(-n4cccn4)c(F)c(C#N)c3F)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158671554?
The InChIKey is WNMCLLJZVUCPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2.C35H19F10N3.C35H39N3.C27H22N2O.C25H13F4N5.5Pt/c1-34(2,3)27-22-28-24-29(23-27)38(10,11)33-20-14-18-31(40-33)36(6,7)26-16-12-15-25(21-26)35(4,5)30-17-13-19-32(39-30)37(28,8)9;1-33(2,26-14-8-12-23(46-26)19-15-16-22(36)27(29(19)37)34(40,41)42)21-17-20(30(38)28(31(21)39)35(43,44)45)32-47-24-11-6-7-13-25(24)48(32)18-9-4-3-5-10-18;1-32(2,3)24-14-22-16-27(19-24)35(9,10)31-21-36-20-29(38-31)23-15-25(33(4,5)6)18-26(17-23)34(7,8)30-13-11-12-28(22)37-30;1-27(2,3)22-12-7-10-20(18-22)24-14-8-15-25(29-24)26(30)21-11-6-9-19(17-21)23-13-4-5-16-28-23;1-25(2,16-12-19(34-11-5-10-32-34)22(28)15(13-30)21(16)27)20-7-4-6-18(33-20)14-8-9-17(26)24(31-3)23(14)29;;;;;/h12-20,22-23H,1-11H3;3-14,16H,1-2H3;11-15,18-21H,1-10H3;4-9,11-16,18H,1-3H3;4-7,9-11H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158671554?
CID 158671554 has a molecular weight of 3527.32 g/mol, XLogP of 39.40, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158671554 is sourced from PubChem (CID 158671554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).