4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid

C97H86Br4N8O7 — CID 161267087

IUPAC4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4cc(Br)cc(Br)c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C47H38Br2N4O2.C40H38N4O2.C7H4Br2O.C3H6O2/c1-46(2,3)27-19-31-35-13-15-39(50-35)41(26-17-29(48)23-30(49)18-26)40-16-14-36(51-40)32-20-28(47(4,5)6)22-34(45(32)55)38-12-10-25-8-7-24-9-11-37(33(21-27)44(31)54)52-42(24)43(25)53-38;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;8-6-1-5(4-10)2-7(9)3-6;1-2-3(4)5/h7-23,50,54-55H,1-6H3;7-22,41-42,45-46H,1-6H3;1-4H;2H2,1H3,(H,4,5)/b41-40-;;;
InChIKeyVDIDNBBSHNECMN-YBDLRHNXSA-N
MW1795.42 g/mol
LogP27.11
Rot. Bonds7

About 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid

4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid (PubChem CID 161267087) has the molecular formula C97H86Br4N8O7 and a molecular weight of 1795.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
PubChem CID161267087
Molecular FormulaC97H86Br4N8O7
Molecular Weight1795.42 g/mol
Exact Mass1790.34
IUPAC Name4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4cc(Br)cc(Br)c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C47H38Br2N4O2.C40H38N4O2.C7H4Br2O.C3H6O2/c1-46(2,3)27-19-31-35-13-15-39(50-35)41(26-17-29(48)23-30(49)18-26)40-16-14-36(51-40)32-20-28(47(4,5)6)22-34(45(32)55)38-12-10-25-8-7-24-9-11-37(33(21-27)44(31)54)52-42(24)43(25)53-38;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;8-6-1-5(4-10)2-7(9)3-6;1-2-3(4)5/h7-23,50,54-55H,1-6H3;7-22,41-42,45-46H,1-6H3;1-4H;2H2,1H3,(H,4,5)/b41-40-;;;
InChIKeyVDIDNBBSHNECMN-YBDLRHNXSA-N
XLogP27.11
TPSA247.11 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.42
LogP ≤ 527.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid with MolForge

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Related Compounds

4,18-ditert-butyl-11-phenyl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaen-34-ol
CID 143828511
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol
CID 140549434
[10,20-bis(3,5-ditert-butylphenyl)-15-propanoyloxy-21,23-dihydroporphyrin-5-yl] propanoate
CID 136672724
4,18-ditert-butyl-11-naphthalen-2-yl-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15,17,20(34),21(33),22,24(32),25,27(31),28-heptadecaene-34,37-diol
CID 137043125
4-[8,18,27,32,37-pentakis(3,5-ditert-butylphenyl)-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1(40),2(24),3(21),4,6,8,10,12(47),13,15,17,19,22(45),23(44),25,27,29,31,33(42),34,36,38-docosaen-13-yl]benzoic acid
CID 101466236
41,46-bis(3,5-ditert-butylphenyl)-6,9,28,31-tetraoxa-55,56,57,58,63,66-hexazatridecacyclo[34.14.4.414,23.22,5.210,13.224,27.232,35.137,40.142,45.147,50.151,54.017,65.020,64]heptaconta-1(51),2(70),3,5(69),10,12,14(66),15,17(65),18,20(64),21,23(63),24(62),25,27(61),32(60),33,35(59),36(54),37(58),38,40,42,44,46,48,50(56),52,67-triacontaene
CID 101084427
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
CID 132540943
4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,22-dihydroporphyrin-5-yl]phenoxy]benzaldehyde
CID 102339268
(4-bromophenyl)-[4-[20-[4-[(4-bromophenyl)diazenyl]phenyl]-10,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]diazene
CID 137158184
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The IUPAC name of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid (CID 161267087) is 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid.
What is the SMILES notation for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The canonical SMILES for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid is CC(C)(C)c1cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6ccc[nH]6)c5O)nc4c3n2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4cc(Br)cc(Br)c4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c4O)c4ccc5ccc6ccc(nc6c5n4)c(c1)c2O)C=C3.CCC(=O)O.O=Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
The InChIKey is VDIDNBBSHNECMN-YBDLRHNXSA-N. The full InChI is InChI=1S/C47H38Br2N4O2.C40H38N4O2.C7H4Br2O.C3H6O2/c1-46(2,3)27-19-31-35-13-15-39(50-35)41(26-17-29(48)23-30(49)18-26)40-16-14-36(51-40)32-20-28(47(4,5)6)22-34(45(32)55)38-12-10-25-8-7-24-9-11-37(33(21-27)44(31)54)52-42(24)43(25)53-38;1-39(2,3)25-19-27(31-9-7-17-41-31)37(45)29(21-25)33-15-13-23-11-12-24-14-16-34(44-36(24)35(23)43-33)30-22-26(40(4,5)6)20-28(38(30)46)32-10-8-18-42-32;8-6-1-5(4-10)2-7(9)3-6;1-2-3(4)5/h7-23,50,54-55H,1-6H3;7-22,41-42,45-46H,1-6H3;1-4H;2H2,1H3,(H,4,5)/b41-40-;;;.
What are the key properties of 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid?
4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid has a molecular weight of 1795.42 g/mol, XLogP of 27.11, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[9-[5-tert-butyl-2-hydroxy-3-(1H-pyrrol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-6-(1H-pyrrol-2-yl)phenol;3,5-dibromobenzaldehyde;4,18-ditert-butyl-11-(3,5-dibromophenyl)-30,33,35,36-tetrazaoctacyclo[19.8.4.12,6.17,10.112,15.116,20.024,32.027,31]heptatriaconta-1(30),2,4,6(37),7,9,11,13,15(35),16,18,20(34),21(33),22,24(32),25,27(31),28-octadecaene-34,37-diol;propanoic acid is sourced from PubChem (CID 161267087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).