4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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

C42H43N12+ — CID 22960262

IUPAC4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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
SMILESCn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2C)C(c2cccn2C)N=4)=NC(c2cccn2C)C(c2cccn2C)N=3)=NC1C1=[N+](C)C=CC1
InChIInChI=1S/C42H43N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-17,19-24,31-36H,18H2,1-6H3/q+1
InChIKeyKZQXSKGAIBKKBK-UHFFFAOYSA-N
MW715.89 g/mol
LogP2.21
Rot. Bonds6

About 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 22960262) has the molecular formula C42H43N12+ and a molecular weight of 715.89 g/mol. Its IUPAC name is 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 CID22960262
Molecular FormulaC42H43N12+
Molecular Weight715.89 g/mol
Exact Mass715.37
IUPAC Name4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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
SMILESCn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2C)C(c2cccn2C)N=4)=NC(c2cccn2C)C(c2cccn2C)N=3)=NC1C1=[N+](C)C=CC1
InChIInChI=1S/C42H43N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-17,19-24,31-36H,18H2,1-6H3/q+1
InChIKeyKZQXSKGAIBKKBK-UHFFFAOYSA-N
XLogP2.21
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.89
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 22960262) is 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 Cn1cccc1C1N=c2c(c3c(c4c2=NC(c2cccn2C)C(c2cccn2C)N=4)=NC(c2cccn2C)C(c2cccn2C)N=3)=NC1C1=[N+](C)C=CC1.
What is the InChIKey of 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 KZQXSKGAIBKKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N12/c1-49-19-7-13-25(49)31-32(26-14-8-20-50(26)2)44-38-37(43-31)39-41(47-34(28-16-10-22-52(28)4)33(45-39)27-15-9-21-51(27)3)42-40(38)46-35(29-17-11-23-53(29)5)36(48-42)30-18-12-24-54(30)6/h7-17,19-24,31-36H,18H2,1-6H3/q+1.
What are the key properties of 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 715.89 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-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 22960262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).