2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene

C80H97N4- — CID 136786608

IUPAC2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene
SMILESCC1=Cc2c3[nH]/c(c2=C1)=C(/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc([n-]1)/C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C80H97N4/c1-46-32-59-60(33-46)72-70(50-40-57(79(20,21)22)45-58(41-50)80(23,24)25)66-31-29-64(83-66)68(48-36-53(75(8,9)10)43-54(37-48)76(11,12)13)62-27-26-61(81-62)67(47-34-51(73(2,3)4)42-52(35-47)74(5,6)7)63-28-30-65(82-63)69(71(59)84-72)49-38-55(77(14,15)16)44-56(39-49)78(17,18)19/h26-45,81,84H,1-25H3/q-1/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,71-69-,72-70-
InChIKeyHZNUMEZOPWRAJR-IWZBONMBSA-N
MW1114.68 g/mol
LogP17.35
Rot. Bonds4

About 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene (PubChem CID 136786608) has the molecular formula C80H97N4- and a molecular weight of 1114.68 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene
PubChem CID136786608
Molecular FormulaC80H97N4-
Molecular Weight1114.68 g/mol
Exact Mass1113.77
IUPAC Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene
SMILESCC1=Cc2c3[nH]/c(c2=C1)=C(/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc([n-]1)/C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C80H97N4/c1-46-32-59-60(33-46)72-70(50-40-57(79(20,21)22)45-58(41-50)80(23,24)25)66-31-29-64(83-66)68(48-36-53(75(8,9)10)43-54(37-48)76(11,12)13)62-27-26-61(81-62)67(47-34-51(73(2,3)4)42-52(35-47)74(5,6)7)63-28-30-65(82-63)69(71(59)84-72)49-38-55(77(14,15)16)44-56(39-49)78(17,18)19/h26-45,81,84H,1-25H3/q-1/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,71-69-,72-70-
InChIKeyHZNUMEZOPWRAJR-IWZBONMBSA-N
XLogP17.35
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.68
LogP ≤ 517.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene with MolForge

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Related Compounds

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CID 11643747
5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
CID 68978180
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
CID 135472049
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658
4-[(5Z,10Z,14Z,19Z)-10,15,20-tris(4-carboxyphenyl)-1,4,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 24870818
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene
CID 10630182
14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diolate;nickel(2+)
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5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol
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(1Z)-1-[5,15-bis(3,5-ditert-butylphenyl)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-8,24-dihydro-7H-porphyrin-2-ylidene]ethanol
CID 135499726
(2Z,6Z,11Z,17Z)-2,7,12-tris(4-methoxyphenyl)-22,23-dithia-24,25-diazapentacyclo[17.2.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene
CID 177441942

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene (CID 136786608) is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene is CC1=Cc2c3[nH]/c(c2=C1)=C(/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc([n-]1)/C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=c1/cc/c([nH]1)=C(\c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C1=N/C(=C\3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.
What is the InChIKey of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene?
The InChIKey is HZNUMEZOPWRAJR-IWZBONMBSA-N. The full InChI is InChI=1S/C80H97N4/c1-46-32-59-60(33-46)72-70(50-40-57(79(20,21)22)45-58(41-50)80(23,24)25)66-31-29-64(83-66)68(48-36-53(75(8,9)10)43-54(37-48)76(11,12)13)62-27-26-61(81-62)67(47-34-51(73(2,3)4)42-52(35-47)74(5,6)7)63-28-30-65(82-63)69(71(59)84-72)49-38-55(77(14,15)16)44-56(39-49)78(17,18)19/h26-45,81,84H,1-25H3/q-1/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,71-69-,72-70-.
What are the key properties of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene?
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene has a molecular weight of 1114.68 g/mol, XLogP of 17.35, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-21-methyl-24,25,26-triaza-27-azanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1,3,5,7,9,11,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 136786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).