22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone

C118H130N10O8+2 — CID 102475031

IUPAC22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCCCCOc3ccc(cc3)C(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCn3cc(nn3)CC[n+]3ccc(cc3)-c3cc[n+](cc3)CCc3cn(nn3)CCCCCOc3ccc2cc3)C5=O)cc1
InChIInChI=1S/C118H130N10O8/c1-113(2,3)85-25-33-89(34-26-85)117(90-35-27-86(28-36-90)114(4,5)6)93-41-49-99(50-42-93)133-77-21-13-17-67-125-81-97(119-121-125)65-75-123-71-61-83(62-72-123)84-63-73-124(74-64-84)76-66-98-82-126(122-120-98)68-18-14-22-78-134-100-51-43-94(44-52-100)118(91-37-29-87(30-38-91)115(7,8)9,92-39-31-88(32-40-92)116(10,11)12)96-47-55-102(56-48-96)136-80-24-16-20-70-128-111(131)105-59-57-103-107-104(58-60-106(108(105)107)112(128)132)110(130)127(109(103)129)69-19-15-23-79-135-101-53-45-95(117)46-54-101/h25-64,71-74,81-82H,13-24,65-70,75-80H2,1-12H3/q+2
InChIKeyBIONZFGMGKNFPE-UHFFFAOYSA-N
MW1816.40 g/mol
LogP23.21
Rot. Bonds4

About 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone

22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone (PubChem CID 102475031) has the molecular formula C118H130N10O8+2 and a molecular weight of 1816.40 g/mol. Its IUPAC name is 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone.

Molecular Properties

Compound Name22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone
PubChem CID102475031
Molecular FormulaC118H130N10O8+2
Molecular Weight1816.40 g/mol
Exact Mass1815.01
IUPAC Name22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCCCCOc3ccc(cc3)C(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCn3cc(nn3)CC[n+]3ccc(cc3)-c3cc[n+](cc3)CCc3cn(nn3)CCCCCOc3ccc2cc3)C5=O)cc1
InChIInChI=1S/C118H130N10O8/c1-113(2,3)85-25-33-89(34-26-85)117(90-35-27-86(28-36-90)114(4,5)6)93-41-49-99(50-42-93)133-77-21-13-17-67-125-81-97(119-121-125)65-75-123-71-61-83(62-72-123)84-63-73-124(74-64-84)76-66-98-82-126(122-120-98)68-18-14-22-78-134-100-51-43-94(44-52-100)118(91-37-29-87(30-38-91)115(7,8)9,92-39-31-88(32-40-92)116(10,11)12)96-47-55-102(56-48-96)136-80-24-16-20-70-128-111(131)105-59-57-103-107-104(58-60-106(108(105)107)112(128)132)110(130)127(109(103)129)69-19-15-23-79-135-101-53-45-95(117)46-54-101/h25-64,71-74,81-82H,13-24,65-70,75-80H2,1-12H3/q+2
InChIKeyBIONZFGMGKNFPE-UHFFFAOYSA-N
XLogP23.21
TPSA180.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.40
LogP ≤ 523.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone?
The IUPAC name of 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone (CID 102475031) is 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone.
What is the SMILES notation for 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone?
The canonical SMILES for 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCN3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(CCCCCOc3ccc(cc3)C(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(cc3)OCCCCCn3cc(nn3)CC[n+]3ccc(cc3)-c3cc[n+](cc3)CCc3cn(nn3)CCCCCOc3ccc2cc3)C5=O)cc1.
What is the InChIKey of 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone?
The InChIKey is BIONZFGMGKNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H130N10O8/c1-113(2,3)85-25-33-89(34-26-85)117(90-35-27-86(28-36-90)114(4,5)6)93-41-49-99(50-42-93)133-77-21-13-17-67-125-81-97(119-121-125)65-75-123-71-61-83(62-72-123)84-63-73-124(74-64-84)76-66-98-82-126(122-120-98)68-18-14-22-78-134-100-51-43-94(44-52-100)118(91-37-29-87(30-38-91)115(7,8)9,92-39-31-88(32-40-92)116(10,11)12)96-47-55-102(56-48-96)136-80-24-16-20-70-128-111(131)105-59-57-103-107-104(58-60-106(108(105)107)112(128)132)110(130)127(109(103)129)69-19-15-23-79-135-101-53-45-95(117)46-54-101/h25-64,71-74,81-82H,13-24,65-70,75-80H2,1-12H3/q+2.
What are the key properties of 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone?
22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone has a molecular weight of 1816.40 g/mol, XLogP of 23.21, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22,57,57-tetrakis(4-tert-butylphenyl)-17,27,52,62-tetraoxa-9,10,11,33,46,68,69,70-octaza-5,74-diazoniatridecacyclo[72.2.2.22,5.218,21.223,26.253,56.258,61.18,11.133,41.138,46.168,71.035,40.039,44]dononaconta-1(77),2(92),3,5(91),8(90),9,18,20,23,25,35,37,39(44),40,42,53(83),54,56(82),58(81),59,61(80),69,71(79),74(78),75,86,88-heptacosaene-34,45,84,85-tetrone is sourced from PubChem (CID 102475031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).