1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine

C44H35N3OS+2 — CID 123251649

IUPAC1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2
InChIKeyQTUNSWNWVYELOE-UHFFFAOYSA-N
MW653.85 g/mol
LogP11.02
Rot. Bonds5

About 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine

1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (PubChem CID 123251649) has the molecular formula C44H35N3OS+2 and a molecular weight of 653.85 g/mol. Its IUPAC name is 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
PubChem CID123251649
Molecular FormulaC44H35N3OS+2
Molecular Weight653.85 g/mol
Exact Mass653.25
IUPAC Name1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2
InChIKeyQTUNSWNWVYELOE-UHFFFAOYSA-N
XLogP11.02
TPSA24.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Dibenzofuran-2-yl-5-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 129085984
18-[3-(12-Oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119515
9-[4-[4-[(Z)-2-dibenzofuran-4-yl-1-dibenzothiophen-3-ylethenyl]-2-pyridin-4-ylphenyl]phenyl]carbazole
CID 134224720
3-(4-Dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163643733
3-[4-Dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163643736
3-[4-Dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163643737
3-[4-Dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163643740
3-[4-Dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 163643741
9-[9-[6-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzofuran-2-yl]carbazole
CID 163645111
6-[5-(2-Dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenanthren-9-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 163645229
5-[4-(2-Dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163645494
5-[3-[4-(4-Dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163645495

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The IUPAC name of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (CID 123251649) is 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.
What is the SMILES notation for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The canonical SMILES for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is Cc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The InChIKey is QTUNSWNWVYELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2.
What are the key properties of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine has a molecular weight of 653.85 g/mol, XLogP of 11.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is sourced from PubChem (CID 123251649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).