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

C41H29BN3O2+ — CID 176802174

IUPAC8-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
SMILESCc1ccc2c(oc3cc4c(cc32)Oc2cccc3c2B4c2ccccc2N3c2ccccc2)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C41H29BN3O2/c1-26-20-21-29-30-24-37-32(25-36(30)47-40(29)38(26)41-43(2)22-23-44(41)27-12-5-3-6-13-27)42-31-16-9-10-17-33(31)45(28-14-7-4-8-15-28)34-18-11-19-35(46-37)39(34)42/h3-25H,1-2H3/q+1
InChIKeyZMSGULDOIOXGKS-UHFFFAOYSA-N
MW606.51 g/mol
LogP7.58
Rot. Bonds3

About 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

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 (PubChem CID 176802174) has the molecular formula C41H29BN3O2+ and a molecular weight of 606.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID176802174
Molecular FormulaC41H29BN3O2+
Molecular Weight606.51 g/mol
Exact Mass606.23
IUPAC Name8-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
SMILESCc1ccc2c(oc3cc4c(cc32)Oc2cccc3c2B4c2ccccc2N3c2ccccc2)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C41H29BN3O2/c1-26-20-21-29-30-24-37-32(25-36(30)47-40(29)38(26)41-43(2)22-23-44(41)27-12-5-3-6-13-27)42-31-16-9-10-17-33(31)45(28-14-7-4-8-15-28)34-18-11-19-35(46-37)39(34)42/h3-25H,1-2H3/q+1
InChIKeyZMSGULDOIOXGKS-UHFFFAOYSA-N
XLogP7.58
TPSA34.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.51
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169037856
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
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
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
4,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123449236
21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-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 176802074
15,21,41,48,54-pentakis-phenyl-35-oxa-15,21,41,48,54-pentaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16(63),17,19,22,24,26,29,31,33,36,38,40(62),42,44,46,49,51,53(61),55,57,59-heptacosaene;15,35,41,48,54-pentakis-phenyl-21-oxa-15,35,41,48,54-pentaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16(63),17,19,22,24,26,29,31,33,36(62),37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene;13,36,48-triphenyl-7,42,54-trioxa-13,36,48-triaza-1,20,29-triborahexadecacyclo[47.11.1.18,12.129,37.02,47.04,45.05,24.06,21.014,19.025,44.028,43.030,35.053,61.055,60.020,63.041,62]trihexaconta-2,4,6(21),8,10,12(63),14,16,18,22,24,26,28(43),30,32,34,37(62),38,40,44,46,49(61),50,52,55,57,59-heptacosaene;15,41,48-triphenyl-21,35,54-trioxa-15,41,48-triaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16(63),17,19,22,24,26,29,31,33,36,38,40(62),42,44,46,49(61),50,52,55,57,59-heptacosaene;15,41,54-triphenyl-21,35,48-trioxa-15,41,54-triaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4(45),5(24),6,9,11,13,16(63),17,19,22,25(44),26,29,31,33,36,38,40(62),42,46,49,51,53(61),55,57,59-heptacosaene;21,41,48-triphenyl-15,35,54-trioxa-21,41,48-triaza-1,8,28-triborahexadecacyclo[47.11.1.18,16.128,36.02,47.04,45.05,24.07,22.09,14.025,44.027,42.029,34.053,61.055,60.020,63.040,62]trihexaconta-2,4,6,9,11,13,16,18,20(63),22,24,26,29,31,33,36,38,40(62),42,44,46,49(61),50,52,55,57,59-heptacosaene
CID 163782539
N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine
CID 163631332
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 163862200
25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713398
N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
CID 148670906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(oc3cc4c(cc32)Oc2cccc3c2B4c2ccccc2N3c2ccccc2)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 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?
The InChIKey is ZMSGULDOIOXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BN3O2/c1-26-20-21-29-30-24-37-32(25-36(30)47-40(29)38(26)41-43(2)22-23-44(41)27-12-5-3-6-13-27)42-31-16-9-10-17-33(31)45(28-14-7-4-8-15-28)34-18-11-19-35(46-37)39(34)42/h3-25H,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 606.51 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176802174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).