carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine

C62H48Cl2CuIN8S — CID 160512327

IUPACcarbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine
SMILESCSc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12.Clc1cc2c(cn1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH3-].[Cu+].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H20ClN3S.C25H17ClIN3.C10H8N2.CH3.Cu/c1-31-25-22-18-28-24(27)17-23(22)30(29-25)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;26-23-16-22-21(17-28-23)24(27)29-30(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h2-18H,1H3;1-17H;1-8H;1H3;/q;;;-1;+1
InChIKeyQTEZTFBRHSUTMK-UHFFFAOYSA-N
MW1198.54 g/mol
LogP15.77
Rot. Bonds10

About carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine

carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine (PubChem CID 160512327) has the molecular formula C62H48Cl2CuIN8S and a molecular weight of 1198.54 g/mol. Its IUPAC name is carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine.

Molecular Properties

Compound Namecarbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine
PubChem CID160512327
Molecular FormulaC62H48Cl2CuIN8S
Molecular Weight1198.54 g/mol
Exact Mass1196.14
IUPAC Namecarbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine
SMILESCSc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12.Clc1cc2c(cn1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH3-].[Cu+].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H20ClN3S.C25H17ClIN3.C10H8N2.CH3.Cu/c1-31-25-22-18-28-24(27)17-23(22)30(29-25)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;26-23-16-22-21(17-28-23)24(27)29-30(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h2-18H,1H3;1-17H;1-8H;1H3;/q;;;-1;+1
InChIKeyQTEZTFBRHSUTMK-UHFFFAOYSA-N
XLogP15.77
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.54
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine?
The IUPAC name of carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine (CID 160512327) is carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine.
What is the SMILES notation for carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine?
The canonical SMILES for carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine is CSc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12.Clc1cc2c(cn1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.[CH3-].[Cu+].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine?
The InChIKey is QTEZTFBRHSUTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3S.C25H17ClIN3.C10H8N2.CH3.Cu/c1-31-25-22-18-28-24(27)17-23(22)30(29-25)26(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;26-23-16-22-21(17-28-23)24(27)29-30(22)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;/h2-18H,1H3;1-17H;1-8H;1H3;/q;;;-1;+1.
What are the key properties of carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine?
carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine has a molecular weight of 1198.54 g/mol, XLogP of 15.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine is sourced from PubChem (CID 160512327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).