22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene

C80H51N4+ — CID 140920171

IUPAC22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
SMILESc1cc2cc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1cccc(c1)-c1cc(c[n+](-c3cccc(-c4cc5ccccc5cn4)c3)c1)-c1cccc(c1)-c1ccc-2cc1
InChIInChI=1S/C80H51N4/c1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66/h1-51H/q+1
InChIKeyVCXMPECVKWZJJN-UHFFFAOYSA-N
MW1068.32 g/mol
LogP20.26
Rot. Bonds2

About 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene

22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene (PubChem CID 140920171) has the molecular formula C80H51N4+ and a molecular weight of 1068.32 g/mol. Its IUPAC name is 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene.

Molecular Properties

Compound Name22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
PubChem CID140920171
Molecular FormulaC80H51N4+
Molecular Weight1068.32 g/mol
Exact Mass1067.41
IUPAC Name22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
SMILESc1cc2cc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1cccc(c1)-c1cc(c[n+](-c3cccc(-c4cc5ccccc5cn4)c3)c1)-c1cccc(c1)-c1ccc-2cc1
InChIInChI=1S/C80H51N4/c1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66/h1-51H/q+1
InChIKeyVCXMPECVKWZJJN-UHFFFAOYSA-N
XLogP20.26
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.32
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene with MolForge

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Related Compounds

2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010493
2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 59010381
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-(3-naphthalen-2-ylphenyl)-9-pyridin-4-yl-1,10-phenanthroline
CID 134167550
32,56,61-triazapentadecacyclo[53.2.2.27,57.28,11.212,15.221,24.225,28.239,42.243,46.247,50.251,54.116,20.129,33.134,38.04,60]octaconta-1(57),2,4(60),5,7(61),8(80),9,11(79),12(78),13,15(77),16,18,20(76),21(75),22,24(74),25(73),26,28(72),29(71),30,32,34,36,38(70),39,41,43,45,47,49,51,53,55,58,62,64,66,68-tetracontaene
CID 140920223
2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 134167446
2-(4-naphthalen-2-ylphenyl)-9-[4-(5-pyridin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 134167671
2-(4-methylphenyl)-9-[3-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-2-yl-9-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-naphthalen-2-yl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 165103178
2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
CID 134167649
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
CID 134167414

Frequently Asked Questions

What is the IUPAC name of 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene?
The IUPAC name of 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene (CID 140920171) is 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene.
What is the SMILES notation for 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene?
The canonical SMILES for 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene is c1cc2cc(c1)-c1ccc(cc1)-c1ccc3ccc4ccc(nc4c3n1)-c1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)-c1cccc(c1)-c1cc(c[n+](-c3cccc(-c4cc5ccccc5cn4)c3)c1)-c1cccc(c1)-c1ccc-2cc1.
What is the InChIKey of 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene?
The InChIKey is VCXMPECVKWZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H51N4/c1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66/h1-51H/q+1.
What are the key properties of 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene?
22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene has a molecular weight of 1068.32 g/mol, XLogP of 20.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3-isoquinolin-3-ylphenyl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene is sourced from PubChem (CID 140920171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).