2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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

C149H112Al3F9N12 — CID 157440541

IUPAC2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3cc(C)c(C)c(C)c3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2c(C)cc(C)cc2C)=C2/C=CC(=N2)/C=4c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(F)(F)F)cc3)=c3/cc/c4n3[AlH]n3c(ccc32)/C(c2ccc(C(F)(F)F)cc2)=C2/C=CC(=N2)/C=4c2ccc(C)cc2)cc1.Cc1ccc(/C2=c3\cc/c4n3[AlH]n3c(ccc3/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C=4c3ccc(F)cc3)/C(c3ccc(F)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C56H52N4.C48H30F6N4.C45H27F3N4.3Al.3H/c1-29-21-34(6)50(35(7)22-29)54-44-15-13-42(57-44)53(41-27-32(4)40(12)33(5)28-41)43-14-16-45(58-43)55(51-36(8)23-30(2)24-37(51)9)47-18-20-49(60-47)56(48-19-17-46(54)59-48)52-38(10)25-31(3)26-39(52)11;1-27-3-7-29(8-4-27)43-35-19-23-39(55-35)45(31-11-15-33(16-12-31)47(49,50)51)41-25-21-37(57-41)44(30-9-5-28(2)6-10-30)38-22-26-42(58-38)46(40-24-20-36(43)56-40)32-13-17-34(18-14-32)48(52,53)54;1-26-2-4-27(5-3-26)42-34-18-20-36(49-34)43(28-6-12-31(46)13-7-28)38-22-24-40(51-38)45(30-10-16-33(48)17-11-30)41-25-23-39(52-41)44(37-21-19-35(42)50-37)29-8-14-32(47)15-9-29;;;;;;/h13-28H,1-12H3;3-26H,1-2H3;2-25H,1H3;;;;;;/q3*-2;3*+2;;;/b53-42-,53-43-,54-44+,54-46+,55-45+,55-47+,56-48+,56-49+;43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;;;;
InChIKeyBRPWPCXKDFMKJT-VUXBZZFDSA-N
MW2322.55 g/mol
LogP27.84
Rot. Bonds12

About 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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

2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 157440541) has the molecular formula C149H112Al3F9N12 and a molecular weight of 2322.55 g/mol. Its IUPAC name is 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 Name2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 CID157440541
Molecular FormulaC149H112Al3F9N12
Molecular Weight2322.55 g/mol
Exact Mass2320.84
IUPAC Name2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3cc(C)c(C)c(C)c3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2c(C)cc(C)cc2C)=C2/C=CC(=N2)/C=4c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(F)(F)F)cc3)=c3/cc/c4n3[AlH]n3c(ccc32)/C(c2ccc(C(F)(F)F)cc2)=C2/C=CC(=N2)/C=4c2ccc(C)cc2)cc1.Cc1ccc(/C2=c3\cc/c4n3[AlH]n3c(ccc3/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C=4c3ccc(F)cc3)/C(c3ccc(F)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C56H52N4.C48H30F6N4.C45H27F3N4.3Al.3H/c1-29-21-34(6)50(35(7)22-29)54-44-15-13-42(57-44)53(41-27-32(4)40(12)33(5)28-41)43-14-16-45(58-43)55(51-36(8)23-30(2)24-37(51)9)47-18-20-49(60-47)56(48-19-17-46(54)59-48)52-38(10)25-31(3)26-39(52)11;1-27-3-7-29(8-4-27)43-35-19-23-39(55-35)45(31-11-15-33(16-12-31)47(49,50)51)41-25-21-37(57-41)44(30-9-5-28(2)6-10-30)38-22-26-42(58-38)46(40-24-20-36(43)56-40)32-13-17-34(18-14-32)48(52,53)54;1-26-2-4-27(5-3-26)42-34-18-20-36(49-34)43(28-6-12-31(46)13-7-28)38-22-24-40(51-38)45(30-10-16-33(48)17-11-30)41-25-23-39(52-41)44(37-21-19-35(42)50-37)29-8-14-32(47)15-9-29;;;;;;/h13-28H,1-12H3;3-26H,1-2H3;2-25H,1H3;;;;;;/q3*-2;3*+2;;;/b53-42-,53-43-,54-44+,54-46+,55-45+,55-47+,56-48+,56-49+;43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;;;;
InChIKeyBRPWPCXKDFMKJT-VUXBZZFDSA-N
XLogP27.84
TPSA103.74 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002322.55
LogP ≤ 527.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 157440541) is 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 Cc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3cc(C)c(C)c(C)c3)=c3/cc/c4n3[AlH]n3c2ccc3/C(c2c(C)cc(C)cc2C)=C2/C=CC(=N2)/C=4c2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(F)(F)F)cc3)=c3/cc/c4n3[AlH]n3c(ccc32)/C(c2ccc(C(F)(F)F)cc2)=C2/C=CC(=N2)/C=4c2ccc(C)cc2)cc1.Cc1ccc(/C2=c3\cc/c4n3[AlH]n3c(ccc3/C(c3ccc(F)cc3)=C3/C=CC(=N3)/C=4c3ccc(F)cc3)/C(c3ccc(F)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 BRPWPCXKDFMKJT-VUXBZZFDSA-N. The full InChI is InChI=1S/C56H52N4.C48H30F6N4.C45H27F3N4.3Al.3H/c1-29-21-34(6)50(35(7)22-29)54-44-15-13-42(57-44)53(41-27-32(4)40(12)33(5)28-41)43-14-16-45(58-43)55(51-36(8)23-30(2)24-37(51)9)47-18-20-49(60-47)56(48-19-17-46(54)59-48)52-38(10)25-31(3)26-39(52)11;1-27-3-7-29(8-4-27)43-35-19-23-39(55-35)45(31-11-15-33(16-12-31)47(49,50)51)41-25-21-37(57-41)44(30-9-5-28(2)6-10-30)38-22-26-42(58-38)46(40-24-20-36(43)56-40)32-13-17-34(18-14-32)48(52,53)54;1-26-2-4-27(5-3-26)42-34-18-20-36(49-34)43(28-6-12-31(46)13-7-28)38-22-24-40(51-38)45(30-10-16-33(48)17-11-30)41-25-23-39(52-41)44(37-21-19-35(42)50-37)29-8-14-32(47)15-9-29;;;;;;/h13-28H,1-12H3;3-26H,1-2H3;2-25H,1H3;;;;;;/q3*-2;3*+2;;;/b53-42-,53-43-,54-44+,54-46+,55-45+,55-47+,56-48+,56-49+;43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-;42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;;;;;;.
What are the key properties of 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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?
2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 2322.55 g/mol, XLogP of 27.84, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(4-methylphenyl)-7,17-bis[4-(trifluoromethyl)phenyl]-21,23,24,25-tetraza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene;2,7,12-tris(4-fluorophenyl)-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(2,4,6-trimethylphenyl)-17-(3,4,5-trimethylphenyl)-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 157440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).