N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine

C52H57ClF3N7Ru — CID 140701036

IUPACN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.Cl[Ru+]
InChIInChI=1S/C31H34F3N4.C21H23N3.ClH.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;1H;/q-1;;;+2/p-1
InChIKeyKBLRERQVVSVFAY-UHFFFAOYSA-M
MW973.59 g/mol
LogP14.63
Rot. Bonds17

About N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine

N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine (PubChem CID 140701036) has the molecular formula C52H57ClF3N7Ru and a molecular weight of 973.59 g/mol. Its IUPAC name is N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine.

Molecular Properties

Compound NameN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine
PubChem CID140701036
Molecular FormulaC52H57ClF3N7Ru
Molecular Weight973.59 g/mol
Exact Mass973.34
IUPAC NameN,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.Cl[Ru+]
InChIInChI=1S/C31H34F3N4.C21H23N3.ClH.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;1H;/q-1;;;+2/p-1
InChIKeyKBLRERQVVSVFAY-UHFFFAOYSA-M
XLogP14.63
TPSA81.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.59
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 139060498
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Gross107 (Sudhakar)
CID 139174614
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CID 168338735
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CID 168338993
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CID 20807281
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
CID 20807282
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium
CID 20807354
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole;iridium;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
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[4-[4-[2-(2,4-Difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]-diphenyl-(2-pyridin-3-ylphenyl)silane;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57703338

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine?
The IUPAC name of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine (CID 140701036) is N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine.
What is the SMILES notation for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine?
The canonical SMILES for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.CCc1ccnc(-c2cc(CC)cc(-c3cc(CC)ccn3)n2)c1.Cl[Ru+].
What is the InChIKey of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine?
The InChIKey is KBLRERQVVSVFAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34F3N4.C21H23N3.ClH.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;1-4-15-7-9-22-18(11-15)20-13-17(6-3)14-21(24-20)19-12-16(5-2)8-10-23-19;;/h11-22H,3-10H2,1-2H3;7-14H,4-6H2,1-3H3;1H;/q-1;;;+2/p-1.
What are the key properties of N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine?
N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine has a molecular weight of 973.59 g/mol, XLogP of 14.63, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;chlororuthenium(1+);4-ethyl-2,6-bis(4-ethyl-2-pyridinyl)pyridine is sourced from PubChem (CID 140701036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).