4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline

C53H46N4O5 — CID 121494221

IUPAC4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(C#Cc4ccc(C#Cc5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1
InChIInChI=1S/C53H46N4O5/c54-49-21-18-47(19-22-49)48-20-24-53(56-32-48)52-23-17-41(31-55-52)7-5-39-1-3-40(4-2-39)6-16-46-29-50-37-61-35-44-12-8-42(9-13-44)33-59-27-25-58-26-28-60-34-43-10-14-45(15-11-43)36-62-38-51(30-46)57-50/h1-4,8-15,17-24,29-32H,25-28,33-38,54H2
InChIKeyQJPOUZCSJBIMIA-UHFFFAOYSA-N
MW818.97 g/mol
LogP9.08
Rot. Bonds2

About 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline

4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline (PubChem CID 121494221) has the molecular formula C53H46N4O5 and a molecular weight of 818.97 g/mol. Its IUPAC name is 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline.

Molecular Properties

Compound Name4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline
PubChem CID121494221
Molecular FormulaC53H46N4O5
Molecular Weight818.97 g/mol
Exact Mass818.35
IUPAC Name4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(C#Cc4ccc(C#Cc5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1
InChIInChI=1S/C53H46N4O5/c54-49-21-18-47(19-22-49)48-20-24-53(56-32-48)52-23-17-41(31-55-52)7-5-39-1-3-40(4-2-39)6-16-46-29-50-37-61-35-44-12-8-42(9-13-44)33-59-27-25-58-26-28-60-34-43-10-14-45(15-11-43)36-62-38-51(30-46)57-50/h1-4,8-15,17-24,29-32H,25-28,33-38,54H2
InChIKeyQJPOUZCSJBIMIA-UHFFFAOYSA-N
XLogP9.08
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline with MolForge

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Related Compounds

1-[3,5-Bis(trifluoromethyl)phenyl]-3-[4-[6-[5-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)-2-pyridinyl]-3-pyridinyl]phenyl]urea
CID 134956262
5-[3-Ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
CID 86048374
4-(5'-(4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)phenyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494220
4-(5'-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-ylethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494222
4-(5'-((4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)phenyl)ethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494223
4-(5'-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494224
8,17,30,39-Tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
CID 134941200
Bis[4-[[4-[phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]methoxymethyl]phenyl]-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
CID 44479634
5-[3-(Hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine
CID 11158975
2-[3-(Hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 11159200
[3-(Hexoxymethyl)-5-[6-[6-[5-[3-(hexoxymethyl)-5-trimethylstannylphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl]-trimethylstannane
CID 177554375
N-[(1S)-1-phenyl-2-[[4-[[(2S)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 53481948

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline?
The IUPAC name of 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline (CID 121494221) is 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline.
What is the SMILES notation for 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline?
The canonical SMILES for 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline is Nc1ccc(-c2ccc(-c3ccc(C#Cc4ccc(C#Cc5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1.
What is the InChIKey of 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline?
The InChIKey is QJPOUZCSJBIMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O5/c54-49-21-18-47(19-22-49)48-20-24-53(56-32-48)52-23-17-41(31-55-52)7-5-39-1-3-40(4-2-39)6-16-46-29-50-37-61-35-44-12-8-42(9-13-44)33-59-27-25-58-26-28-60-34-43-10-14-45(15-11-43)36-62-38-51(30-46)57-50/h1-4,8-15,17-24,29-32H,25-28,33-38,54H2.
What are the key properties of 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline?
4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline has a molecular weight of 818.97 g/mol, XLogP of 9.08, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[2-[4-[2-(3,11,18,21,24-pentaoxa-33-azatetracyclo[24.2.2.213,16.15,9]tritriaconta-1(29),5,7,9(33),13,15,26(30),27,31-nonaen-7-yl)ethynyl]phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]aniline is sourced from PubChem (CID 121494221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).