CID 159799338

C172H106N30Pt8 — CID 159799338

IUPAC—

SMILES[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c(-n2cncn2)cccc1C(c1[c-]c(-n2cncn2)ccc1)(c1[c-]c(-n2cncn2)ccc1)c1[c-]c(-n2cncn2)ccc1.[c-]1c2cccc1N(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3[c-]c(ccc3)-c3cccc(n3)N(c3ccccc3)c3cccc(n3)-c3[c-]c1ccc3)c1cccc-2n1.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1

InChIInChI=1S/C57H34N6.C45H28N4.C37H24N8.C33H20N12.8Pt/c1-3-21-45(22-4-1)62-47-25-9-17-41(37-47)49-27-11-31-53(58-49)57(54-32-12-28-50(59-54)42-18-10-26-48(62)38-42)43-19-7-15-39(35-43)51-29-13-33-55(60-51)63(46-23-5-2-6-24-46)56-34-14-30-52(61-56)40-16-8-20-44(57)36-40;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;1-5-25(13-29(9-1)42-21-34-17-38-42)33(26-6-2-10-30(14-26)43-22-35-18-39-43,27-7-3-11-31(15-27)44-23-36-19-40-44)28-8-4-12-32(16-28)45-24-37-20-41-45;;;;;;;;/h1-34H;1-15,17,19-30H;1-24H;1-12,17-24H;;;;;;;;/q4*-4;8*+2

InChIKeyMLQISYFCHINDIN-UHFFFAOYSA-N

MW4153.57 g/mol

LogP32.19

Rot. Bonds26

About CID 159799338

CID 159799338 (PubChem CID 159799338) has the molecular formula C172H106N30Pt8 and a molecular weight of 4153.57 g/mol.

Molecular Properties

Compound Name	CID 159799338
PubChem CID	159799338
Molecular Formula	C172H106N30Pt8
Molecular Weight	4153.57 g/mol
Exact Mass	4150.64
IUPAC Name	—
SMILES	[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c(-n2cncn2)cccc1C(c1[c-]c(-n2cncn2)ccc1)(c1[c-]c(-n2cncn2)ccc1)c1[c-]c(-n2cncn2)ccc1.[c-]1c2cccc1N(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3[c-]c(ccc3)-c3cccc(n3)N(c3ccccc3)c3cccc(n3)-c3[c-]c1ccc3)c1cccc-2n1.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChI	InChI=1S/C57H34N6.C45H28N4.C37H24N8.C33H20N12.8Pt/c1-3-21-45(22-4-1)62-47-25-9-17-41(37-47)49-27-11-31-53(58-49)57(54-32-12-28-50(59-54)42-18-10-26-48(62)38-42)43-19-7-15-39(35-43)51-29-13-33-55(60-51)63(46-23-5-2-6-24-46)56-34-14-30-52(61-56)40-16-8-20-44(57)36-40;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;1-5-25(13-29(9-1)42-21-34-17-38-42)33(26-6-2-10-30(14-26)43-22-35-18-39-43,27-7-3-11-31(15-27)44-23-36-19-40-44)28-8-4-12-32(16-28)45-24-37-20-41-45;;;;;;;;/h1-34H;1-15,17,19-30H;1-24H;1-12,17-24H;;;;;;;;/q4-4;8+2
InChIKey	MLQISYFCHINDIN-UHFFFAOYSA-N
XLogP	32.19
TPSA	303.72 Å²
H-Bond Donors
H-Bond Acceptors	30
Rotatable Bonds	26
Heavy Atoms	210
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4153.57
LogP ≤ 5	32.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159799338?

The IUPAC name of CID 159799338 (CID 159799338) is not available.

What is the SMILES notation for CID 159799338?

The canonical SMILES for CID 159799338 is [Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c(-n2cncn2)cccc1C(c1[c-]c(-n2cncn2)ccc1)(c1[c-]c(-n2cncn2)ccc1)c1[c-]c(-n2cncn2)ccc1.[c-]1c2cccc1N(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3[c-]c(ccc3)-c3cccc(n3)N(c3ccccc3)c3cccc(n3)-c3[c-]c1ccc3)c1cccc-2n1.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1.

What is the InChIKey of CID 159799338?

The InChIKey is MLQISYFCHINDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N6.C45H28N4.C37H24N8.C33H20N12.8Pt/c1-3-21-45(22-4-1)62-47-25-9-17-41(37-47)49-27-11-31-53(58-49)57(54-32-12-28-50(59-54)42-18-10-26-48(62)38-42)43-19-7-15-39(35-43)51-29-13-33-55(60-51)63(46-23-5-2-6-24-46)56-34-14-30-52(61-56)40-16-8-20-44(57)36-40;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;1-5-25(13-29(9-1)42-21-34-17-38-42)33(26-6-2-10-30(14-26)43-22-35-18-39-43,27-7-3-11-31(15-27)44-23-36-19-40-44)28-8-4-12-32(16-28)45-24-37-20-41-45;;;;;;;;/h1-34H;1-15,17,19-30H;1-24H;1-12,17-24H;;;;;;;;/q4*-4;8*+2.

What are the key properties of CID 159799338?

CID 159799338 has a molecular weight of 4153.57 g/mol, XLogP of 32.19, 26 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159799338 is sourced from PubChem (CID 159799338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).