1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium

C31H21BNOSeTe+ — CID 176802303

IUPAC1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c4c(ccc32)B2c3ccccc3[Te]c3cccc(c32)[Se]4)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21BNOSeTe/c1-18-13-14-19-20-15-16-22-31(30(20)34-29(19)27(18)23-9-5-6-17-33(23)2)35-24-10-7-12-26-28(24)32(22)21-8-3-4-11-25(21)36-26/h3-17H,1-2H3/q+1
InChIKeyVAHOTQWCKHDBPU-UHFFFAOYSA-N
MW640.89 g/mol
LogP0.84
Rot. Bonds1

About 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium

1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium (PubChem CID 176802303) has the molecular formula C31H21BNOSeTe+ and a molecular weight of 640.89 g/mol. Its IUPAC name is 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium
PubChem CID176802303
Molecular FormulaC31H21BNOSeTe+
Molecular Weight640.89 g/mol
Exact Mass643.99
IUPAC Name1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c4c(ccc32)B2c3ccccc3[Te]c3cccc(c32)[Se]4)c1-c1cccc[n+]1C
InChIInChI=1S/C31H21BNOSeTe/c1-18-13-14-19-20-15-16-22-31(30(20)34-29(19)27(18)23-9-5-6-17-33(23)2)35-24-10-7-12-26-28(24)32(22)21-8-3-4-11-25(21)36-26/h3-17H,1-2H3/q+1
InChIKeyVAHOTQWCKHDBPU-UHFFFAOYSA-N
XLogP0.84
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.89
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium with MolForge

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Related Compounds

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-15,21-diphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
CID 176802072
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
CID 176802160
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[6-(2,6-dimethylphenyl)-3-methyl-[1,4]benzothiaborinino[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 167317432
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium (CID 176802303) is 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium is Cc1ccc2c(oc3c4c(ccc32)B2c3ccccc3[Te]c3cccc(c32)[Se]4)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium?
The InChIKey is VAHOTQWCKHDBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BNOSeTe/c1-18-13-14-19-20-15-16-22-31(30(20)34-29(19)27(18)23-9-5-6-17-33(23)2)35-24-10-7-12-26-28(24)32(22)21-8-3-4-11-25(21)36-26/h3-17H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium?
1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium has a molecular weight of 640.89 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium is sourced from PubChem (CID 176802303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).