22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene

C66H62Br2N6 — CID 136869880

IUPAC22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)-c2nc5c(Br)ccc(Br)c5nc2-4)C=C3)cc1
InChIInChI=1S/C66H62Br2N6/c1-63(2,3)41-21-13-37(14-22-41)53-47-31-32-48(69-47)54(38-15-23-42(24-16-38)64(4,5)6)50-34-36-52(71-50)56(40-19-27-44(28-20-40)66(10,11)12)60-62-61(72-57-45(67)29-30-46(68)58(57)73-62)59(74-60)55(51-35-33-49(53)70-51)39-17-25-43(26-18-39)65(7,8)9/h13-36,70-71H,1-12H3/b53-47-,53-49-,54-48-,54-50+,55-51-,56-52+,59-55-,60-56-
InChIKeyUJMHZBDVSIRTQS-BIMXZNRUSA-N
MW1099.07 g/mol
LogP19.15
Rot. Bonds4

About 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene

22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene (PubChem CID 136869880) has the molecular formula C66H62Br2N6 and a molecular weight of 1099.07 g/mol. Its IUPAC name is 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene.

Molecular Properties

Compound Name22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
PubChem CID136869880
Molecular FormulaC66H62Br2N6
Molecular Weight1099.07 g/mol
Exact Mass1096.34
IUPAC Name22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)-c2nc5c(Br)ccc(Br)c5nc2-4)C=C3)cc1
InChIInChI=1S/C66H62Br2N6/c1-63(2,3)41-21-13-37(14-22-41)53-47-31-32-48(69-47)54(38-15-23-42(24-16-38)64(4,5)6)50-34-36-52(71-50)56(40-19-27-44(28-20-40)66(10,11)12)60-62-61(72-57-45(67)29-30-46(68)58(57)73-62)59(74-60)55(51-35-33-49(53)70-51)39-17-25-43(26-18-39)65(7,8)9/h13-36,70-71H,1-12H3/b53-47-,53-49-,54-48-,54-50+,55-51-,56-52+,59-55-,60-56-
InChIKeyUJMHZBDVSIRTQS-BIMXZNRUSA-N
XLogP19.15
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.07
LogP ≤ 519.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene with MolForge

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Related Compounds

5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
5,10,15,20-tetrakis(4-tert-butylphenyl)-22,24-dihydroporphyrin-2-amine
CID 177400396
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5,10,15,20-tetrakis(4-tert-butylphenyl)-23-methyl-21H-porphyrin
CID 118491319
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),27-tridecaene
CID 135415715
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21(26),22,24,27-pentadecaen-23-amine
CID 136774144
2,15,20,25-tetrakis(3,5-ditert-butylphenyl)-5,12,28,35,37,38,39,40-octazanonacyclo[24.10.1.13,14.116,19.121,24.04,13.06,11.027,36.029,34]tetraconta-1(37),2,4,6,8,10,12,14,16(39),17,19,21,23,25,27,29,31,33,35-nonadecaene
CID 136679708
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
cobalt(2+);5,10,15,20-tetrakis(4-bromophenyl)-21,23-dihydroporphyrin
CID 175743178

Frequently Asked Questions

What is the IUPAC name of 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene?
The IUPAC name of 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene (CID 136869880) is 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene.
What is the SMILES notation for 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene?
The canonical SMILES for 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[nH]5)-c2nc5c(Br)ccc(Br)c5nc2-4)C=C3)cc1.
What is the InChIKey of 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene?
The InChIKey is UJMHZBDVSIRTQS-BIMXZNRUSA-N. The full InChI is InChI=1S/C66H62Br2N6/c1-63(2,3)41-21-13-37(14-22-41)53-47-31-32-48(69-47)54(38-15-23-42(24-16-38)64(4,5)6)50-34-36-52(71-50)56(40-19-27-44(28-20-40)66(10,11)12)60-62-61(72-57-45(67)29-30-46(68)58(57)73-62)59(74-60)55(51-35-33-49(53)70-51)39-17-25-43(26-18-39)65(7,8)9/h13-36,70-71H,1-12H3/b53-47-,53-49-,54-48-,54-50+,55-51-,56-52+,59-55-,60-56-.
What are the key properties of 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene?
22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene has a molecular weight of 1099.07 g/mol, XLogP of 19.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22,25-dibromo-2,7,12,17-tetrakis(4-tert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene is sourced from PubChem (CID 136869880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).