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

C43H31BN3O+ — CID 176802072

IUPAC9-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
SMILESCc1ccc2c(oc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)c1-c1cccc[n+]1C
InChIInChI=1S/C43H31BN3O/c1-28-23-24-31-32-25-26-34-41(43(32)48-42(31)39(28)36-20-11-12-27-45(36)2)47(30-16-7-4-8-17-30)38-22-13-21-37-40(38)44(34)33-18-9-10-19-35(33)46(37)29-14-5-3-6-15-29/h3-27H,1-2H3/q+1
InChIKeySNYLUGJMOFFKRY-UHFFFAOYSA-N
MW616.55 g/mol
LogP8.47
Rot. Bonds3

About 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

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 (PubChem CID 176802072) has the molecular formula C43H31BN3O+ and a molecular weight of 616.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID176802072
Molecular FormulaC43H31BN3O+
Molecular Weight616.55 g/mol
Exact Mass616.26
IUPAC Name9-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
SMILESCc1ccc2c(oc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)c1-c1cccc[n+]1C
InChIInChI=1S/C43H31BN3O/c1-28-23-24-31-32-25-26-34-41(43(32)48-42(31)39(28)36-20-11-12-27-45(36)2)47(30-16-7-4-8-17-30)38-22-13-21-37-40(38)44(34)33-18-9-10-19-35(33)46(37)29-14-5-3-6-15-29/h3-27H,1-2H3/q+1
InChIKeySNYLUGJMOFFKRY-UHFFFAOYSA-N
XLogP8.47
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.55
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 177264185
11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 177263779
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
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
8-methyl-7-(1-methyl-3-phenylimidazol-1-ium-2-yl)-21-phenyl-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
CID 176802174
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
2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051214
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
4-(4,4-dideuterio-1-phenyl-2,3-dihydroquinolin-5-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051396
N,N,15,21-tetraphenyl-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),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
CID 140965998
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 168794128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(oc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)c1-c1cccc[n+]1C.
What is the InChIKey of 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?
The InChIKey is SNYLUGJMOFFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31BN3O/c1-28-23-24-31-32-25-26-34-41(43(32)48-42(31)39(28)36-20-11-12-27-45(36)2)47(30-16-7-4-8-17-30)38-22-13-21-37-40(38)44(34)33-18-9-10-19-35(33)46(37)29-14-5-3-6-15-29/h3-27H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 616.55 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176802072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).