4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline

C45H42N4O5 — CID 121494222

IUPAC4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(C#Cc4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1
InChIInChI=1S/C45H42N4O5/c46-41-15-12-39(13-16-41)40-14-18-45(48-26-40)44-17-11-33(25-47-44)1-10-38-23-42-31-53-29-36-6-2-34(3-7-36)27-51-21-19-50-20-22-52-28-35-4-8-37(9-5-35)30-54-32-43(24-38)49-42/h2-9,11-18,23-26H,19-22,27-32,46H2
InChIKeyKCSCRZTVYFVYMZ-UHFFFAOYSA-N
MW718.85 g/mol
LogP7.68
Rot. Bonds2

About 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline

4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline (PubChem CID 121494222) has the molecular formula C45H42N4O5 and a molecular weight of 718.85 g/mol. Its IUPAC name is 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline.

Molecular Properties

Compound Name4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline
PubChem CID121494222
Molecular FormulaC45H42N4O5
Molecular Weight718.85 g/mol
Exact Mass718.32
IUPAC Name4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(C#Cc4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1
InChIInChI=1S/C45H42N4O5/c46-41-15-12-39(13-16-41)40-14-18-45(48-26-40)44-17-11-33(25-47-44)1-10-38-23-42-31-53-29-36-6-2-34(3-7-36)27-51-21-19-50-20-22-52-28-35-4-8-37(9-5-35)30-54-32-43(24-38)49-42/h2-9,11-18,23-26H,19-22,27-32,46H2
InChIKeyKCSCRZTVYFVYMZ-UHFFFAOYSA-N
XLogP7.68
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.85
LogP ≤ 57.68
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-(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]-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'-((4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-ylethynyl)phenyl)ethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494221
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
5-[3-(Hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-[5-[3-(hexoxymethyl)-5-[2-(3-iodophenyl)ethynyl]phenyl]-2-pyridinyl]pyridine
CID 11158975
2,6-Bis[5-[3-(hexoxymethyl)-5-iodophenyl]-2-pyridinyl]pyridine
CID 100962748
[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
N-[(1R)-1-phenyl-2-[[4-[[(2R)-2-phenyl-2-(pyridin-2-ylmethylideneamino)ethoxy]methyl]phenyl]methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 53481951

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline?
The IUPAC name of 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline (CID 121494222) is 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline.
What is the SMILES notation for 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline?
The canonical SMILES for 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline is Nc1ccc(-c2ccc(-c3ccc(C#Cc4cc5nc(c4)COCc4ccc(cc4)COCCOCCOCc4ccc(cc4)COC5)cn3)nc2)cc1.
What is the InChIKey of 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline?
The InChIKey is KCSCRZTVYFVYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O5/c46-41-15-12-39(13-16-41)40-14-18-45(48-26-40)44-17-11-33(25-47-44)1-10-38-23-42-31-53-29-36-6-2-34(3-7-36)27-51-21-19-50-20-22-52-28-35-4-8-37(9-5-35)30-54-32-43(24-38)49-42/h2-9,11-18,23-26H,19-22,27-32,46H2.
What are the key properties of 4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline?
4-[6-[5-[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]-2-pyridinyl]-3-pyridinyl]aniline has a molecular weight of 718.85 g/mol, XLogP of 7.68, 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-(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]-2-pyridinyl]-3-pyridinyl]aniline is sourced from PubChem (CID 121494222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).