1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium

C33H27BNO2+ — CID 167317348

IUPAC1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c4c(oc23)B(c2ccccc2)c2c(ccc3ccccc23)O4)[n+](C)cc1C
InChIInChI=1S/C33H27BNO2/c1-20-14-16-26-31(29(20)27-18-21(2)22(3)19-35(27)4)37-33-32(26)36-28-17-15-23-10-8-9-13-25(23)30(28)34(33)24-11-6-5-7-12-24/h5-19H,1-4H3/q+1
InChIKeyLNSDIEVICBVDLP-UHFFFAOYSA-N
MW480.40 g/mol
LogP5.62
Rot. Bonds2

About 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium

1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium (PubChem CID 167317348) has the molecular formula C33H27BNO2+ and a molecular weight of 480.40 g/mol. Its IUPAC name is 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
PubChem CID167317348
Molecular FormulaC33H27BNO2+
Molecular Weight480.40 g/mol
Exact Mass480.21
IUPAC Name1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c4c(oc23)B(c2ccccc2)c2c(ccc3ccccc23)O4)[n+](C)cc1C
InChIInChI=1S/C33H27BNO2/c1-20-14-16-26-31(29(20)27-18-21(2)22(3)19-35(27)4)37-33-32(26)36-28-17-15-23-10-8-9-13-25(23)30(28)34(33)24-11-6-5-7-12-24/h5-19H,1-4H3/q+1
InChIKeyLNSDIEVICBVDLP-UHFFFAOYSA-N
XLogP5.62
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium with MolForge

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Related Compounds

7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 147816252
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
2-methyl-3-(2-methylnaphthalen-1-yl)phenanthro[9,10-c]pyridin-2-ium
CID 59575248
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The IUPAC name of 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium (CID 167317348) is 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium.
What is the SMILES notation for 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The canonical SMILES for 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium is Cc1cc(-c2c(C)ccc3c4c(oc23)B(c2ccccc2)c2c(ccc3ccccc23)O4)[n+](C)cc1C.
What is the InChIKey of 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The InChIKey is LNSDIEVICBVDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BNO2/c1-20-14-16-26-31(29(20)27-18-21(2)22(3)19-35(27)4)37-33-32(26)36-28-17-15-23-10-8-9-13-25(23)30(28)34(33)24-11-6-5-7-12-24/h5-19H,1-4H3/q+1.
What are the key properties of 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium has a molecular weight of 480.40 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-2-(7-methyl-12-phenyl-2,10-dioxa-12-borapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 167317348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).