4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene

C84H127N12+ — CID 22960260

IUPAC4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
SMILESCCCCCCCCn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2CCCCCCCC)C(c2cccn2CCCCCCCC)N=4)=NC(c2cccn2CCCCCCCC)C(c2cccn2C(C)CCCCCC)N=3)=NC1C1=[N+](CCCCCCCC)C=CC1
InChIInChI=1S/C84H127N12/c1-8-14-20-26-31-37-55-91-60-42-49-67(91)73-74(68-50-43-61-92(68)56-38-32-27-21-15-9-2)87-81-79(85-73)80-82(88-76(70-52-45-63-94(70)58-40-34-29-23-17-11-4)75(86-80)69-51-44-62-93(69)57-39-33-28-22-16-10-3)84-83(81)89-77(71-53-46-64-95(71)59-41-35-30-24-18-12-5)78(90-84)72-54-47-65-96(72)66(7)48-36-25-19-13-6/h42-47,49-51,53-54,60-66,73-78H,8-41,48,52,55-59H2,1-7H3/q+1
InChIKeyRJXKRULUOZGKQV-UHFFFAOYSA-N
MW1305.02 g/mol
LogP19.23
Rot. Bonds47

About 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene

4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene (PubChem CID 22960260) has the molecular formula C84H127N12+ and a molecular weight of 1305.02 g/mol. Its IUPAC name is 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene.

Molecular Properties

Compound Name4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
PubChem CID22960260
Molecular FormulaC84H127N12+
Molecular Weight1305.02 g/mol
Exact Mass1304.03
IUPAC Name4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
SMILESCCCCCCCCn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2CCCCCCCC)C(c2cccn2CCCCCCCC)N=4)=NC(c2cccn2CCCCCCCC)C(c2cccn2C(C)CCCCCC)N=3)=NC1C1=[N+](CCCCCCCC)C=CC1
InChIInChI=1S/C84H127N12/c1-8-14-20-26-31-37-55-91-60-42-49-67(91)73-74(68-50-43-61-92(68)56-38-32-27-21-15-9-2)87-81-79(85-73)80-82(88-76(70-52-45-63-94(70)58-40-34-29-23-17-11-4)75(86-80)69-51-44-62-93(69)57-39-33-28-22-16-10-3)84-83(81)89-77(71-53-46-64-95(71)59-41-35-30-24-18-12-5)78(90-84)72-54-47-65-96(72)66(7)48-36-25-19-13-6/h42-47,49-51,53-54,60-66,73-78H,8-41,48,52,55-59H2,1-7H3/q+1
InChIKeyRJXKRULUOZGKQV-UHFFFAOYSA-N
XLogP19.23
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.02
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene with MolForge

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Related Compounds

1-Methyl-2-[1-methyl-5-[1-methyl-5-(1-methylpyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]-5-phenylpyrrole
CID 155565853
tris(manganese(2+));N-methyl-1-pyrrol-1-id-2-ylmethanimine;1-(5-methylpyrrol-1-id-2-yl)-N-propan-2-ylmethanimine;N-propan-2-yl-1-pyrrol-1-id-2-ylethanimine;N-propan-2-yl-1-[5-(trifluoromethyl)pyrrol-1-id-2-yl]methanimine;1-pyrrol-1-id-2-yl-N-(trifluoromethyl)methanimine;2,2,2-trifluoro-N-propan-2-yl-1-pyrrol-1-id-2-ylethanimine
CID 159230764
2-[1-(dimethylamino)-5-[1-(dimethylamino)pyrrol-2-yl]pyrrol-2-yl]-5-[1-(dimethylamino)pyrrol-2-yl]-N,N-dimethylpyrrol-1-amine
CID 101375652
2-Methyl-4-[4-[4-(5-methyl-1-phenylpyrrol-3-yl)-1-phenylpyrrol-3-yl]-1-phenylpyrrol-3-yl]-1-phenylpyrrole
CID 102309649
2-[1-(dimethylamino)-5-[1-(dimethylamino)-5-[1-(dimethylamino)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-5-[1-(dimethylamino)pyrrol-2-yl]-N,N-dimethylpyrrol-1-amine
CID 122393616
2-[1-(dimethylamino)-5-[1-(dimethylamino)-5-[1-(dimethylamino)-5-[1-(dimethylamino)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-5-[1-(dimethylamino)pyrrol-2-yl]-N,N-dimethylpyrrol-1-amine
CID 122393617
benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
CID 139063490
[N,N'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-kappa^4^N]nickel(II)
CID 139071886
tris((2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole);bis(iron(3+))
CID 139181263
bis(cobalt(3+));(2Z)-2-[[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole;bis(2-[(Z)-[4-[[(5Z)-5-[(3,4-diethylpyrrol-1-id-2-yl)methylidene]pyrrol-3-yl]methyl]pyrrol-2-ylidene]methyl]-3,4-diethylpyrrol-1-ide)
CID 139181267
Tris(2,6-bis(1-butyltriazol-4-yl)pyridine);europium(3+)
CID 139251887
1-Methyl-2-[2-[1-methyl-5-[2-(1-methylpyrrol-2-yl)ethenyl]pyrrol-2-yl]ethenyl]-5-[2-(1-methylpyrrol-2-yl)ethenyl]pyrrole
CID 146018035

Frequently Asked Questions

What is the IUPAC name of 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The IUPAC name of 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene (CID 22960260) is 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene.
What is the SMILES notation for 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The canonical SMILES for 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene is CCCCCCCCn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2CCCCCCCC)C(c2cccn2CCCCCCCC)N=4)=NC(c2cccn2CCCCCCCC)C(c2cccn2C(C)CCCCCC)N=3)=NC1C1=[N+](CCCCCCCC)C=CC1.
What is the InChIKey of 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
The InChIKey is RJXKRULUOZGKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H127N12/c1-8-14-20-26-31-37-55-91-60-42-49-67(91)73-74(68-50-43-61-92(68)56-38-32-27-21-15-9-2)87-81-79(85-73)80-82(88-76(70-52-45-63-94(70)58-40-34-29-23-17-11-4)75(86-80)69-51-44-62-93(69)57-39-33-28-22-16-10-3)84-83(81)89-77(71-53-46-64-95(71)59-41-35-30-24-18-12-5)78(90-84)72-54-47-65-96(72)66(7)48-36-25-19-13-6/h42-47,49-51,53-54,60-66,73-78H,8-41,48,52,55-59H2,1-7H3/q+1.
What are the key properties of 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene?
4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene has a molecular weight of 1305.02 g/mol, XLogP of 19.23, 47 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene is sourced from PubChem (CID 22960260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).