[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol

C96H140N4Ni2O2 — CID 173204600

IUPAC[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol
SMILESCCCCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCC.CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCCCC.Oc1ccccc1.Oc1ccccc1.[Ni].[Ni]
InChIInChI=1S/C46H72N2.C38H56N2.2C6H6O.2Ni/c1-9-17-19-21-29-43-44(30-22-20-18-10-2)46(40-33-37(25-13-5)42(28-16-8)38(34-40)26-14-6)48(47)45(43)39-31-35(23-11-3)41(27-15-7)36(32-39)24-12-4;1-9-17-19-20-22-36-35(21-18-10-2)37(31-23-27(11-3)33(15-7)28(12-4)24-31)40(39)38(36)32-25-29(13-5)34(16-8)30(14-6)26-32;2*7-6-4-2-1-3-5-6;;/h31-34H,9-30H2,1-8H3;23-26H,9-22H2,1-8H3;2*1-5,7H;;
InChIKeyGJEUZOKWASQSGH-UHFFFAOYSA-N
MW1499.59 g/mol
LogP28.68
Rot. Bonds40

About [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol

[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol (PubChem CID 173204600) has the molecular formula C96H140N4Ni2O2 and a molecular weight of 1499.59 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol.

Molecular Properties

Compound Name[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol
PubChem CID173204600
Molecular FormulaC96H140N4Ni2O2
Molecular Weight1499.59 g/mol
Exact Mass1496.97
IUPAC Name[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol
SMILESCCCCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCC.CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCCCC.Oc1ccccc1.Oc1ccccc1.[Ni].[Ni]
InChIInChI=1S/C46H72N2.C38H56N2.2C6H6O.2Ni/c1-9-17-19-21-29-43-44(30-22-20-18-10-2)46(40-33-37(25-13-5)42(28-16-8)38(34-40)26-14-6)48(47)45(43)39-31-35(23-11-3)41(27-15-7)36(32-39)24-12-4;1-9-17-19-20-22-36-35(21-18-10-2)37(31-23-27(11-3)33(15-7)28(12-4)24-31)40(39)38(36)32-25-29(13-5)34(16-8)30(14-6)26-32;2*7-6-4-2-1-3-5-6;;/h31-34H,9-30H2,1-8H3;23-26H,9-22H2,1-8H3;2*1-5,7H;;
InChIKeyGJEUZOKWASQSGH-UHFFFAOYSA-N
XLogP28.68
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.59
LogP ≤ 528.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821734
[3-octyl-4-pentyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817930
[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818416
[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87819248
[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87817100
[3-butyl-4-pentyl-2,5-bis(4-pentyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
CID 87818913
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87822236
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol?
The IUPAC name of [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol (CID 173204600) is [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol.
What is the SMILES notation for [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol?
The canonical SMILES for [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol is CCCCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCC.CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCCCC.Oc1ccccc1.Oc1ccccc1.[Ni].[Ni].
What is the InChIKey of [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol?
The InChIKey is GJEUZOKWASQSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.C38H56N2.2C6H6O.2Ni/c1-9-17-19-21-29-43-44(30-22-20-18-10-2)46(40-33-37(25-13-5)42(28-16-8)38(34-40)26-14-6)48(47)45(43)39-31-35(23-11-3)41(27-15-7)36(32-39)24-12-4;1-9-17-19-20-22-36-35(21-18-10-2)37(31-23-27(11-3)33(15-7)28(12-4)24-31)40(39)38(36)32-25-29(13-5)34(16-8)30(14-6)26-32;2*7-6-4-2-1-3-5-6;;/h31-34H,9-30H2,1-8H3;23-26H,9-22H2,1-8H3;2*1-5,7H;;.
What are the key properties of [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol?
[3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol has a molecular weight of 1499.59 g/mol, XLogP of 28.68, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-hexyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;phenol is sourced from PubChem (CID 173204600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).