CID 157400483

C142H180F3N19Pt4 — CID 157400483

IUPAC—
SMILESCC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.[H]/N=C(/C=[C-]/Nc1cc(C(C)CC)cc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)n1)C(C)(C)C.[H]/N=C(C)/C=[C-]\Nc1cc(CC(C)(C)C)cc(C(C)(C)c2cc(CC(C)(C)C)cc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H52N2.C35H50N6.C34H37N5.C31H41F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(38-31(21-25)37-17-15-27(36)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(39-30)41-18-16-28(40-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20(35)10-12-37-26-16-21(18-28(2,3)4)14-24(39-26)30(8,9)25-15-22(19-29(5,6)7)17-27(40-25)38-13-11-23(36)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24,36H,13-14H2,1-12H3,(H,37,38);7-17,22-25H,20-21H2,1-6H3;10-11,14-17,35-36H,18-19H2,1-9H3,(H,37,39)(H,38,40);;;;/q4*-2;4*+2/b;36-27-;;35-20+,36-23+;;;;
InChIKeyIIKUDLVQVCWDDQ-ZPBJKTOQSA-N
MW2990.44 g/mol
LogP35.98
Rot. Bonds31

About CID 157400483

CID 157400483 (PubChem CID 157400483) has the molecular formula C142H180F3N19Pt4 and a molecular weight of 2990.44 g/mol.

Molecular Properties

Compound NameCID 157400483
PubChem CID157400483
Molecular FormulaC142H180F3N19Pt4
Molecular Weight2990.44 g/mol
Exact Mass2988.32
IUPAC Name—
SMILESCC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.[H]/N=C(/C=[C-]/Nc1cc(C(C)CC)cc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)n1)C(C)(C)C.[H]/N=C(C)/C=[C-]\Nc1cc(CC(C)(C)C)cc(C(C)(C)c2cc(CC(C)(C)C)cc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H52N2.C35H50N6.C34H37N5.C31H41F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(38-31(21-25)37-17-15-27(36)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(39-30)41-18-16-28(40-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20(35)10-12-37-26-16-21(18-28(2,3)4)14-24(39-26)30(8,9)25-15-22(19-29(5,6)7)17-27(40-25)38-13-11-23(36)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24,36H,13-14H2,1-12H3,(H,37,38);7-17,22-25H,20-21H2,1-6H3;10-11,14-17,35-36H,18-19H2,1-9H3,(H,37,39)(H,38,40);;;;/q4*-2;4*+2/b;36-27-;;35-20+,36-23+;;;;
InChIKeyIIKUDLVQVCWDDQ-ZPBJKTOQSA-N
XLogP35.98
TPSA241.68 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002990.44
LogP ≤ 535.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157400483?
The IUPAC name of CID 157400483 (CID 157400483) is not available.
What is the SMILES notation for CID 157400483?
The canonical SMILES for CID 157400483 is CC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.[H]/N=C(/C=[C-]/Nc1cc(C(C)CC)cc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)n1)C(C)(C)C.[H]/N=C(C)/C=[C-]\Nc1cc(CC(C)(C)C)cc(C(C)(C)c2cc(CC(C)(C)C)cc(N/[C-]=C\C(=N/[H])C(F)(F)F)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157400483?
The InChIKey is IIKUDLVQVCWDDQ-ZPBJKTOQSA-N. The full InChI is InChI=1S/C42H52N2.C35H50N6.C34H37N5.C31H41F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(38-31(21-25)37-17-15-27(36)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(39-30)41-18-16-28(40-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20(35)10-12-37-26-16-21(18-28(2,3)4)14-24(39-26)30(8,9)25-15-22(19-29(5,6)7)17-27(40-25)38-13-11-23(36)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24,36H,13-14H2,1-12H3,(H,37,38);7-17,22-25H,20-21H2,1-6H3;10-11,14-17,35-36H,18-19H2,1-9H3,(H,37,39)(H,38,40);;;;/q4*-2;4*+2/b;36-27-;;35-20+,36-23+;;;;.
What are the key properties of CID 157400483?
CID 157400483 has a molecular weight of 2990.44 g/mol, XLogP of 35.98, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157400483 is sourced from PubChem (CID 157400483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).