bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol

C286H494N6Ni2O2 — CID 173204559

IUPACbis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol
SMILESCCCCC1=C(c2cc(CCC)c(CCCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCCC)c(CCC)c2)=C1CCCC.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.OCc1ccccc1.OCc1ccccc1.[CH2-]CCC.[CH2-]CCC.[Ni+2].[Ni]
InChIInChI=1S/2C110H196N2.C44H68N2.2C7H8O.2C4H9.2Ni/c2*1-8-15-22-25-28-31-34-37-40-43-45-47-49-51-53-55-57-59-61-64-67-70-73-76-79-86-93-107-100(88-81-18-11-4)95-105(96-101(107)89-82-19-12-5)109-99-104(92-85-78-75-72-69-66-63-42-39-36-33-30-27-24-17-10-3)110(112(109)111)106-97-102(90-83-20-13-6)108(103(98-106)91-84-21-14-7)94-87-80-77-74-71-68-65-62-60-58-56-54-52-50-48-46-44-41-38-35-32-29-26-23-16-9-2;1-9-17-25-39-33(21-13-5)29-37(30-34(39)22-14-6)43-41(27-19-11-3)42(28-20-12-4)44(46(43)45)38-31-35(23-15-7)40(26-18-10-2)36(32-38)24-16-8;2*8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h2*95-99H,8-84,86-91,93-94H2,1-7H3;29-32H,9-28H2,1-8H3;2*1-5,8H,6H2;2*1,3-4H2,2H3;;/q;;;;;2*-1;;+2
InChIKeyIAZPDIDXGCSBFX-UHFFFAOYSA-N
MW4166.52 g/mol
LogP96.73
Rot. Bonds198

About bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol

bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol (PubChem CID 173204559) has the molecular formula C286H494N6Ni2O2 and a molecular weight of 4166.52 g/mol. Its IUPAC name is bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol.

Molecular Properties

Compound Namebis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol
PubChem CID173204559
Molecular FormulaC286H494N6Ni2O2
Molecular Weight4166.52 g/mol
Exact Mass4161.74
IUPAC Namebis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol
SMILESCCCCC1=C(c2cc(CCC)c(CCCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCCC)c(CCC)c2)=C1CCCC.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.OCc1ccccc1.OCc1ccccc1.[CH2-]CCC.[CH2-]CCC.[Ni+2].[Ni]
InChIInChI=1S/2C110H196N2.C44H68N2.2C7H8O.2C4H9.2Ni/c2*1-8-15-22-25-28-31-34-37-40-43-45-47-49-51-53-55-57-59-61-64-67-70-73-76-79-86-93-107-100(88-81-18-11-4)95-105(96-101(107)89-82-19-12-5)109-99-104(92-85-78-75-72-69-66-63-42-39-36-33-30-27-24-17-10-3)110(112(109)111)106-97-102(90-83-20-13-6)108(103(98-106)91-84-21-14-7)94-87-80-77-74-71-68-65-62-60-58-56-54-52-50-48-46-44-41-38-35-32-29-26-23-16-9-2;1-9-17-25-39-33(21-13-5)29-37(30-34(39)22-14-6)43-41(27-19-11-3)42(28-20-12-4)44(46(43)45)38-31-35(23-15-7)40(26-18-10-2)36(32-38)24-16-8;2*8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h2*95-99H,8-84,86-91,93-94H2,1-7H3;29-32H,9-28H2,1-8H3;2*1-5,8H,6H2;2*1,3-4H2,2H3;;/q;;;;;2*-1;;+2
InChIKeyIAZPDIDXGCSBFX-UHFFFAOYSA-N
XLogP96.73
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds198
Heavy Atoms296
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004166.52
LogP ≤ 596.73
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol with MolForge

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Related Compounds

[3-dec-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817995
[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-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87820137
[3-hexacos-1-ynyl-2,5-bis(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tricosane)
CID 87821280
[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-oct-1-ynyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87822927
[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-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3-butyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptacosane);nickel(2+)
CID 87822448
[4-hexyl-3-icos-1-ynyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818656

Frequently Asked Questions

What is the IUPAC name of bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol?
The IUPAC name of bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol (CID 173204559) is bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol.
What is the SMILES notation for bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol?
The canonical SMILES for bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol is CCCCC1=C(c2cc(CCC)c(CCCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCCC)c(CCC)c2)=C1CCCC.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.CCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)[N+](=[N-])C(c2cc(CCCCC)c(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(CCCCC)c2)=C1.OCc1ccccc1.OCc1ccccc1.[CH2-]CCC.[CH2-]CCC.[Ni+2].[Ni].
What is the InChIKey of bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol?
The InChIKey is IAZPDIDXGCSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C110H196N2.C44H68N2.2C7H8O.2C4H9.2Ni/c2*1-8-15-22-25-28-31-34-37-40-43-45-47-49-51-53-55-57-59-61-64-67-70-73-76-79-86-93-107-100(88-81-18-11-4)95-105(96-101(107)89-82-19-12-5)109-99-104(92-85-78-75-72-69-66-63-42-39-36-33-30-27-24-17-10-3)110(112(109)111)106-97-102(90-83-20-13-6)108(103(98-106)91-84-21-14-7)94-87-80-77-74-71-68-65-62-60-58-56-54-52-50-48-46-44-41-38-35-32-29-26-23-16-9-2;1-9-17-25-39-33(21-13-5)29-37(30-34(39)22-14-6)43-41(27-19-11-3)42(28-20-12-4)44(46(43)45)38-31-35(23-15-7)40(26-18-10-2)36(32-38)24-16-8;2*8-6-7-4-2-1-3-5-7;2*1-3-4-2;;/h2*95-99H,8-84,86-91,93-94H2,1-7H3;29-32H,9-28H2,1-8H3;2*1-5,8H,6H2;2*1,3-4H2,2H3;;/q;;;;;2*-1;;+2.
What are the key properties of bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol?
bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol has a molecular weight of 4166.52 g/mol, XLogP of 96.73, 198 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,5-bis(4-octacosyl-3,5-dipentylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide);butane;[3,4-dibutyl-2,5-bis(4-butyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;nickel(2+);phenylmethanol is sourced from PubChem (CID 173204559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).