27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene

C71H45N7O8+6 — CID 123268075

IUPAC27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene
SMILESCc1cc(Cc2cc3c(c(Oc4cccc5[n+]4-c4c6c7c(cccc7c7cccc[n+]47)Oc4cccc(c4-6)O5)c2)C[n+]2ccccc2O3)n2[n+]1C1c3c4cccc3Oc3cccc([n+]31)Oc1cccc3c1C(c1c(cccc1-2)O3)[n+]1ccccc1O4
InChIInChI=1S/C71H45N7O8/c1-40-35-42(78-46-17-9-19-48-64(46)69-66-51(80-48)22-11-23-52(66)83-61-30-14-31-62-76(61)71(77(40)78)67-53(24-12-25-54(67)84-62)81-58-27-4-7-34-74(58)69)36-41-37-55-44(39-72-32-5-3-26-57(72)85-55)56(38-41)86-60-29-13-28-59-75(60)70-68-63-43(45-16-2-6-33-73(45)70)15-8-18-47(63)79-49-20-10-21-50(82-59)65(49)68/h2-35,37-38,69,71H,36,39H2,1H3/q+6
InChIKeyYUWCQJZEFIAQOB-UHFFFAOYSA-N
MW1124.18 g/mol
LogP12.68
Rot. Bonds4

About 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene

27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene (PubChem CID 123268075) has the molecular formula C71H45N7O8+6 and a molecular weight of 1124.18 g/mol. Its IUPAC name is 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene.

Molecular Properties

Compound Name27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene
PubChem CID123268075
Molecular FormulaC71H45N7O8+6
Molecular Weight1124.18 g/mol
Exact Mass1123.33
IUPAC Name27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene
SMILESCc1cc(Cc2cc3c(c(Oc4cccc5[n+]4-c4c6c7c(cccc7c7cccc[n+]47)Oc4cccc(c4-6)O5)c2)C[n+]2ccccc2O3)n2[n+]1C1c3c4cccc3Oc3cccc([n+]31)Oc1cccc3c1C(c1c(cccc1-2)O3)[n+]1ccccc1O4
InChIInChI=1S/C71H45N7O8/c1-40-35-42(78-46-17-9-19-48-64(46)69-66-51(80-48)22-11-23-52(66)83-61-30-14-31-62-76(61)71(77(40)78)67-53(24-12-25-54(67)84-62)81-58-27-4-7-34-74(58)69)36-41-37-55-44(39-72-32-5-3-26-57(72)85-55)56(38-41)86-60-29-13-28-59-75(60)70-68-63-43(45-16-2-6-33-73(45)70)15-8-18-47(63)79-49-20-10-21-50(82-59)65(49)68/h2-35,37-38,69,71H,36,39H2,1H3/q+6
InChIKeyYUWCQJZEFIAQOB-UHFFFAOYSA-N
XLogP12.68
TPSA102.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.18
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene with MolForge

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Related Compounds

2-[3-[4-(2,6-Dimethoxy-4-methylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413497
9-(4-Fluoro-2-pyridinyl)-2-[3-[4-(3,4,5-trimethyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413623
2-[3-[4-(2,6-Diethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153413729
2-[3-[4-(2,6-Dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]-5-fluorophenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413911
9-(4-Fluoro-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413979
2-[3-[4-(2,6-Dimethoxy-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153414017
9-(4-Fluoro-2-pyridinyl)-2-[3-[4-[4-methyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414168
2-[3-[4-(2,6-Diethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153414245
9-(4-Fluoro-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414624
2-[3-[4-(2,6-Dimethoxy-4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153414984
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153412877
9-(4-methyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(phenylmethoxy)phenyl]pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153412965

Frequently Asked Questions

What is the IUPAC name of 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene?
The IUPAC name of 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene (CID 123268075) is 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene.
What is the SMILES notation for 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene?
The canonical SMILES for 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene is Cc1cc(Cc2cc3c(c(Oc4cccc5[n+]4-c4c6c7c(cccc7c7cccc[n+]47)Oc4cccc(c4-6)O5)c2)C[n+]2ccccc2O3)n2[n+]1C1c3c4cccc3Oc3cccc([n+]31)Oc1cccc3c1C(c1c(cccc1-2)O3)[n+]1ccccc1O4.
What is the InChIKey of 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene?
The InChIKey is YUWCQJZEFIAQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N7O8/c1-40-35-42(78-46-17-9-19-48-64(46)69-66-51(80-48)22-11-23-52(66)83-61-30-14-31-62-76(61)71(77(40)78)67-53(24-12-25-54(67)84-62)81-58-27-4-7-34-74(58)69)36-41-37-55-44(39-72-32-5-3-26-57(72)85-55)56(38-41)86-60-29-13-28-59-75(60)70-68-63-43(45-16-2-6-33-73(45)70)15-8-18-47(63)79-49-20-10-21-50(82-59)65(49)68/h2-35,37-38,69,71H,36,39H2,1H3/q+6.
What are the key properties of 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene?
27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene has a molecular weight of 1124.18 g/mol, XLogP of 12.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[[1-(19,28-dioxa-11,13-diazoniaheptacyclo[22.3.1.05,27.06,11.012,26.013,18.020,25]octacosa-1,3,5(27),6,8,10,12(26),13(18),14,16,20,22,24-tridecaen-14-yloxy)-11H-pyrido[2,1-b][1,3]benzoxazin-10-ium-3-yl]methyl]-25-methyl-10,16,34,39-tetraoxa-28-aza-4,22,24-triazoniadecacyclo[19.17.1.13,29.111,15.02,35.04,9.017,22.024,28.023,41.033,40]hentetraconta-1(38),2(35),4,6,8,11(41),12,14,17,19,21,24,26,29(40),30,32,36-heptadecaene is sourced from PubChem (CID 123268075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).