4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline

C49H46N4O5 — CID 121494220

IUPAC4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1
InChIInChI=1S/C49H46N4O5/c50-45-17-13-40(14-18-45)43-16-20-49(52-28-43)48-19-15-42(27-51-48)39-9-11-41(12-10-39)44-25-46-33-57-31-37-5-1-35(2-6-37)29-55-23-21-54-22-24-56-30-36-3-7-38(8-4-36)32-58-34-47(26-44)53-46/h1-20,25-28H,21-24,29-34,50H2
InChIKeySHPNVWFQMSSKCY-UHFFFAOYSA-N
MW770.93 g/mol
LogP9.62
Rot. Bonds4

About 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline

4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline (PubChem CID 121494220) has the molecular formula C49H46N4O5 and a molecular weight of 770.93 g/mol. Its IUPAC name is 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline.

Molecular Properties

Compound Name4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline
PubChem CID121494220
Molecular FormulaC49H46N4O5
Molecular Weight770.93 g/mol
Exact Mass770.35
IUPAC Name4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline
SMILESNc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1
InChIInChI=1S/C49H46N4O5/c50-45-17-13-40(14-18-45)43-16-20-49(52-28-43)48-19-15-42(27-51-48)39-9-11-41(12-10-39)44-25-46-33-57-31-37-5-1-35(2-6-37)29-55-23-21-54-22-24-56-30-36-3-7-38(8-4-36)32-58-34-47(26-44)53-46/h1-20,25-28H,21-24,29-34,50H2
InChIKeySHPNVWFQMSSKCY-UHFFFAOYSA-N
XLogP9.62
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[6-[5-[4-(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)phenyl]-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
1-[4-(5-{[(2-Fluoropyridin-4-yl)methoxy]methyl}-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutanamine
CID 58524872
N-[(5-fluoropyridin-2-yl)methyl]-4-[(2S)-morpholin-2-yl]aniline;4-[(2S)-morpholin-2-yl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]aniline
CID 158960049
deltaFe-Tris(6-((2-(4-(((R)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)diiron(II) perchlorate
CID 53481961
lambdaFe-Tris(6-((2-(4-(((S)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)diiron(II) chloride
CID 53481968
deltaFe-Tris(6-((2-(4-(((R)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)diiron(II) chloride
CID 53481972
deltaZn-Tris(6-((2-(4-(((R)-2-((pyridin-2-yl)methyleneamino)-2-phenylethoxy)methyl)benzyloxy)ethylimino)methyl)pyridine)dizinc(II) perchlorate
CID 53481974
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'-(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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline?
The IUPAC name of 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline (CID 121494220) is 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline.
What is the SMILES notation for 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline?
The canonical SMILES for 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline is Nc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6nc(c5)COCc5ccc(cc5)COCCOCCOCc5ccc(cc5)COC6)cc4)cn3)nc2)cc1.
What is the InChIKey of 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline?
The InChIKey is SHPNVWFQMSSKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N4O5/c50-45-17-13-40(14-18-45)43-16-20-49(52-28-43)48-19-15-42(27-51-48)39-9-11-41(12-10-39)44-25-46-33-57-31-37-5-1-35(2-6-37)29-55-23-21-54-22-24-56-30-36-3-7-38(8-4-36)32-58-34-47(26-44)53-46/h1-20,25-28H,21-24,29-34,50H2.
What are the key properties of 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline?
4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline has a molecular weight of 770.93 g/mol, XLogP of 9.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[4-(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)phenyl]-2-pyridinyl]-3-pyridinyl]aniline is sourced from PubChem (CID 121494220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).