CID 157171094

C188H182N18Pd2Pt2 — CID 157171094

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C47H47N5.2C47H44N4.2Pd.2Pt/c2*1-28-22-29(2)52(49-28)32-17-14-16-31(25-32)50-39-20-13-12-18-33(39)45(6,7)35-26-36-41(27-40(35)50)51-42-37(46(8,9)34-19-15-21-48-43(34)51)23-30(44(3,4)5)24-38(42)47(36,10)11;2*1-44(2,3)30-25-36-42-37(26-30)47(8,9)35-27-34-40(28-41(35)51(42)43-33(46(36,6)7)19-15-23-49-43)50(39-21-11-10-18-32(39)45(34,4)5)31-17-14-16-29(24-31)38-20-12-13-22-48-38;;;;/h2*12-24,26H,1-11H3;2*10-23,25-27H,1-9H3;;;;/q4*-2;4*+2
InChIKeyRKXCYZHWQDFVOS-UHFFFAOYSA-N
MW3296.65 g/mol
LogP47.07
Rot. Bonds8

About CID 157171094

CID 157171094 (PubChem CID 157171094) has the molecular formula C188H182N18Pd2Pt2 and a molecular weight of 3296.65 g/mol.

Molecular Properties

Compound NameCID 157171094
PubChem CID157171094
Molecular FormulaC188H182N18Pd2Pt2
Molecular Weight3296.65 g/mol
Exact Mass3293.22
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.[Pd+2].[Pd+2].[Pt+2].[Pt+2]
InChIInChI=1S/2C47H47N5.2C47H44N4.2Pd.2Pt/c2*1-28-22-29(2)52(49-28)32-17-14-16-31(25-32)50-39-20-13-12-18-33(39)45(6,7)35-26-36-41(27-40(35)50)51-42-37(46(8,9)34-19-15-21-48-43(34)51)23-30(44(3,4)5)24-38(42)47(36,10)11;2*1-44(2,3)30-25-36-42-37(26-30)47(8,9)35-27-34-40(28-41(35)51(42)43-33(46(36,6)7)19-15-23-49-43)50(39-21-11-10-18-32(39)45(34,4)5)31-17-14-16-29(24-31)38-20-12-13-22-48-38;;;;/h2*12-24,26H,1-11H3;2*10-23,25-27H,1-9H3;;;;/q4*-2;4*+2
InChIKeyRKXCYZHWQDFVOS-UHFFFAOYSA-N
XLogP47.07
TPSA138.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003296.65
LogP ≤ 547.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 157171094?
The IUPAC name of CID 157171094 (CID 157171094) is not available.
What is the SMILES notation for CID 157171094?
The canonical SMILES for CID 157171094 is CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccnc1N3c1[c-]c3c(cc1C2(C)C)C(C)(C)c1ccccc1N3c1[c-]c(-c2ccccn2)ccc1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.Cc1cc(C)n(-c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)C(C)(C)c3cc(C(C)(C)C)cc4c3N5c3ncccc3C4(C)C)ccc2)n1.[Pd+2].[Pd+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157171094?
The InChIKey is RKXCYZHWQDFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H47N5.2C47H44N4.2Pd.2Pt/c2*1-28-22-29(2)52(49-28)32-17-14-16-31(25-32)50-39-20-13-12-18-33(39)45(6,7)35-26-36-41(27-40(35)50)51-42-37(46(8,9)34-19-15-21-48-43(34)51)23-30(44(3,4)5)24-38(42)47(36,10)11;2*1-44(2,3)30-25-36-42-37(26-30)47(8,9)35-27-34-40(28-41(35)51(42)43-33(46(36,6)7)19-15-23-49-43)50(39-21-11-10-18-32(39)45(34,4)5)31-17-14-16-29(24-31)38-20-12-13-22-48-38;;;;/h2*12-24,26H,1-11H3;2*10-23,25-27H,1-9H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157171094?
CID 157171094 has a molecular weight of 3296.65 g/mol, XLogP of 47.07, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157171094 is sourced from PubChem (CID 157171094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).