2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

C48H37AlN4O3 — CID 158082360

IUPAC2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2ccc(OC)cc2)=C2/C=CC(=N2)/C=4c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H36N4O3.Al.H/c1-29-5-7-30(8-6-29)45-37-21-23-39(49-37)46(31-9-15-34(53-2)16-10-31)41-25-27-43(51-41)48(33-13-19-36(55-4)20-14-33)44-28-26-42(52-44)47(40-24-22-38(45)50-40)32-11-17-35(54-3)18-12-32;;/h5-28H,1-4H3;;/q-2;+2;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyAQONUSVNNFXCJX-HTMHXADGSA-N
MW744.83 g/mol
LogP7.25
Rot. Bonds7

About 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene (PubChem CID 158082360) has the molecular formula C48H37AlN4O3 and a molecular weight of 744.83 g/mol. Its IUPAC name is 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene.

Molecular Properties

Compound Name2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
PubChem CID158082360
Molecular FormulaC48H37AlN4O3
Molecular Weight744.83 g/mol
Exact Mass744.27
IUPAC Name2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2ccc(OC)cc2)=C2/C=CC(=N2)/C=4c2ccc(OC)cc2)cc1
InChIInChI=1S/C48H36N4O3.Al.H/c1-29-5-7-30(8-6-29)45-37-21-23-39(49-37)46(31-9-15-34(53-2)16-10-31)41-25-27-43(51-41)48(33-13-19-36(55-4)20-14-33)44-28-26-42(52-44)47(40-24-22-38(45)50-40)32-11-17-35(54-3)18-12-32;;/h5-28H,1-4H3;;/q-2;+2;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;
InChIKeyAQONUSVNNFXCJX-HTMHXADGSA-N
XLogP7.25
TPSA62.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene with MolForge

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Related Compounds

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palladium(2+);2,7,12,17-tetrakis(4-methoxyphenyl)-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate
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Frequently Asked Questions

What is the IUPAC name of 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The IUPAC name of 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene (CID 158082360) is 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene.
What is the SMILES notation for 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The canonical SMILES for 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene is COc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2ccc(OC)cc2)=C2/C=CC(=N2)/C=4c2ccc(OC)cc2)cc1.
What is the InChIKey of 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
The InChIKey is AQONUSVNNFXCJX-HTMHXADGSA-N. The full InChI is InChI=1S/C48H36N4O3.Al.H/c1-29-5-7-30(8-6-29)45-37-21-23-39(49-37)46(31-9-15-34(53-2)16-10-31)41-25-27-43(51-41)48(33-13-19-36(55-4)20-14-33)44-28-26-42(52-44)47(40-24-22-38(45)50-40)32-11-17-35(54-3)18-12-32;;/h5-28H,1-4H3;;/q-2;+2;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;;.
What are the key properties of 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene?
2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene has a molecular weight of 744.83 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-tris(4-methoxyphenyl)-17-(4-methylphenyl)-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene is sourced from PubChem (CID 158082360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).