CID 157222014

C204H144N22Pt7 — CID 157222014

IUPAC—
SMILESCC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2nc3ccccc3[n-]2)n1.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc([c-]c5c4c3n2)-c2cccc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nc(N(c2ccccc2)c2cc3ccccc3c(-c3[c-]cccc3)n2)cc2ccccc12.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1
InChIInChI=1S/C36H23N3.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.C26H20N4.7Pt/c1-4-14-26(15-5-1)35-31-22-12-10-18-28(31)24-33(37-35)39(30-20-8-3-9-21-30)34-25-29-19-11-13-23-32(29)36(38-34)27-16-6-2-7-17-27;1-31(2)24-6-3-5-22(17-24)27-16-15-21-13-12-20-11-9-19-10-14-23(26-7-4-8-28(31)32-26)18-25(19)29(20)30(21)33-27;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;1-26(2,23-16-8-14-19(27-23)18-10-4-3-5-11-18)24-17-9-15-22(28-24)25-29-20-12-6-7-13-21(20)30-25;;;;;;;/h1-14,16,18-25H;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;3-10,12-17H,1-2H3;;;;;;;/q7*-2;7*+2
InChIKeyOISVXPWCJFNDLQ-UHFFFAOYSA-N
MW4269.10 g/mol
LogP49.52
Rot. Bonds18

About CID 157222014

CID 157222014 (PubChem CID 157222014) has the molecular formula C204H144N22Pt7 and a molecular weight of 4269.10 g/mol.

Molecular Properties

Compound NameCID 157222014
PubChem CID157222014
Molecular FormulaC204H144N22Pt7
Molecular Weight4269.10 g/mol
Exact Mass4265.95
IUPAC Name—
SMILESCC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2nc3ccccc3[n-]2)n1.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc([c-]c5c4c3n2)-c2cccc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nc(N(c2ccccc2)c2cc3ccccc3c(-c3[c-]cccc3)n2)cc2ccccc12.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1
InChIInChI=1S/C36H23N3.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.C26H20N4.7Pt/c1-4-14-26(15-5-1)35-31-22-12-10-18-28(31)24-33(37-35)39(30-20-8-3-9-21-30)34-25-29-19-11-13-23-32(29)36(38-34)27-16-6-2-7-17-27;1-31(2)24-6-3-5-22(17-24)27-16-15-21-13-12-20-11-9-19-10-14-23(26-7-4-8-28(31)32-26)18-25(19)29(20)30(21)33-27;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;1-26(2,23-16-8-14-19(27-23)18-10-4-3-5-11-18)24-17-9-15-22(28-24)25-29-20-12-6-7-13-21(20)30-25;;;;;;;/h1-14,16,18-25H;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;3-10,12-17H,1-2H3;;;;;;;/q7*-2;7*+2
InChIKeyOISVXPWCJFNDLQ-UHFFFAOYSA-N
XLogP49.52
TPSA267.91 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004269.10
LogP ≤ 549.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157222014?
The IUPAC name of CID 157222014 (CID 157222014) is not available.
What is the SMILES notation for CID 157222014?
The canonical SMILES for CID 157222014 is CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2[c-]ccc3ccccc23)n1.CC(C)(c1cccc(-c2[c-]cccc2)n1)c1cccc(-c2nc3ccccc3[n-]2)n1.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc([c-]c5c4c3n2)-c2cccc1n2.CC1(C)c2[c-]c(ccc2)-c2cncc(n2)C(C)(C)c2cncc(n2)-c2[c-]c1ccc2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.[c-]1ccccc1-c1nc(N(c2ccccc2)c2cc3ccccc3c(-c3[c-]cccc3)n2)cc2ccccc12.c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1.
What is the InChIKey of CID 157222014?
The InChIKey is OISVXPWCJFNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3.C31H20N2.C29H22N2.C28H18N4.C28H19N3.C26H22N4.C26H20N4.7Pt/c1-4-14-26(15-5-1)35-31-22-12-10-18-28(31)24-33(37-35)39(30-20-8-3-9-21-30)34-25-29-19-11-13-23-32(29)36(38-34)27-16-6-2-7-17-27;1-31(2)24-6-3-5-22(17-24)27-16-15-21-13-12-20-11-9-19-10-14-23(26-7-4-8-28(31)32-26)18-25(19)29(20)30(21)33-27;1-29(2,27-19-9-17-25(30-27)22-12-4-3-5-13-22)28-20-10-18-26(31-28)24-16-8-14-21-11-6-7-15-23(21)24;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-25(2)19-9-5-7-17(11-19)21-13-27-15-23(29-21)26(3,4)24-16-28-14-22(30-24)18-8-6-10-20(25)12-18;1-26(2,23-16-8-14-19(27-23)18-10-4-3-5-11-18)24-17-9-15-22(28-24)25-29-20-12-6-7-13-21(20)30-25;;;;;;;/h1-14,16,18-25H;3-16H,1-2H3;3-12,14-15,17-20H,1-2H3;1-18H;1-12,14,16-21H;5-10,13-16H,1-4H3;3-10,12-17H,1-2H3;;;;;;;/q7*-2;7*+2.
What are the key properties of CID 157222014?
CID 157222014 has a molecular weight of 4269.10 g/mol, XLogP of 49.52, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157222014 is sourced from PubChem (CID 157222014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).