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

C117H126N8O2 — CID 101466236

IUPAC4-[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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[nH]c6c6c8nc(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([nH]2)c(-c2ccc(C(=O)O)cc2)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C117H126N8O2/c1-108(2,3)69-43-64(44-70(53-69)109(4,5)6)96-85-37-41-89(120-85)99(67-49-75(114(19,20)21)56-76(50-67)115(22,23)24)93-60-81-79-58-91-97(65-45-71(110(7,8)9)54-72(46-65)111(10,11)12)87-39-35-83(118-87)95(62-31-33-63(34-32-62)107(126)127)84-36-40-88(119-84)98(66-47-73(112(13,14)15)55-74(48-66)113(16,17)18)92-59-80-82-61-94(125-106(82)102(105(81)124-93)101(103(79)122-91)104(80)123-92)100(90-42-38-86(96)121-90)68-51-77(116(25,26)27)57-78(52-68)117(28,29)30/h31-61,118,120,123,125H,1-30H3,(H,126,127)/b95-83+,95-84-,96-85+,96-86-,97-87-,97-91-,98-88-,98-92-,99-89-,99-93-,100-90-,100-94-
InChIKeySJLDDGLVZZFYLS-DUQGJBHWSA-N
MW1676.35 g/mol
LogP32.29
Rot. Bonds7

About 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

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 (PubChem CID 101466236) has the molecular formula C117H126N8O2 and a molecular weight of 1676.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID101466236
Molecular FormulaC117H126N8O2
Molecular Weight1676.35 g/mol
Exact Mass1675.00
IUPAC Name4-[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
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[nH]c6c6c8nc(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([nH]2)c(-c2ccc(C(=O)O)cc2)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C117H126N8O2/c1-108(2,3)69-43-64(44-70(53-69)109(4,5)6)96-85-37-41-89(120-85)99(67-49-75(114(19,20)21)56-76(50-67)115(22,23)24)93-60-81-79-58-91-97(65-45-71(110(7,8)9)54-72(46-65)111(10,11)12)87-39-35-83(118-87)95(62-31-33-63(34-32-62)107(126)127)84-36-40-88(119-84)98(66-47-73(112(13,14)15)55-74(48-66)113(16,17)18)92-59-80-82-61-94(125-106(82)102(105(81)124-93)101(103(79)122-91)104(80)123-92)100(90-42-38-86(96)121-90)68-51-77(116(25,26)27)57-78(52-68)117(28,29)30/h31-61,118,120,123,125H,1-30H3,(H,126,127)/b95-83+,95-84-,96-85+,96-86-,97-87-,97-91-,98-88-,98-92-,99-89-,99-93-,100-90-,100-94-
InChIKeySJLDDGLVZZFYLS-DUQGJBHWSA-N
XLogP32.29
TPSA152.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001676.35
LogP ≤ 532.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 101491577
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
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
10,15,20,25,35,40,45,50-octakis(3,5-ditert-butylphenyl)-3,7,28,32,51,52,53,54,55,56,57,58-dodecazatridecacyclo[32.16.1.19,26.111,14.116,19.121,24.136,39.141,44.146,49.02,33.04,31.06,29.08,27]octapentaconta-1(50),2,4,6,8,10,12,14(58),15,17,19,21(56),22,24,26,28,30,32,34,36(54),37,39,41,43,45,47,49(52)-heptacosaene
CID 101423709
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
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-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-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
CID 102101174
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc5c6cc7[nH]c6c6c8nc(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc([nH]2)c(-c2ccc(C(=O)O)cc2)c2nc(c7-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C2)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is SJLDDGLVZZFYLS-DUQGJBHWSA-N. The full InChI is InChI=1S/C117H126N8O2/c1-108(2,3)69-43-64(44-70(53-69)109(4,5)6)96-85-37-41-89(120-85)99(67-49-75(114(19,20)21)56-76(50-67)115(22,23)24)93-60-81-79-58-91-97(65-45-71(110(7,8)9)54-72(46-65)111(10,11)12)87-39-35-83(118-87)95(62-31-33-63(34-32-62)107(126)127)84-36-40-88(119-84)98(66-47-73(112(13,14)15)55-74(48-66)113(16,17)18)92-59-80-82-61-94(125-106(82)102(105(81)124-93)101(103(79)122-91)104(80)123-92)100(90-42-38-86(96)121-90)68-51-77(116(25,26)27)57-78(52-68)117(28,29)30/h31-61,118,120,123,125H,1-30H3,(H,126,127)/b95-83+,95-84-,96-85+,96-86-,97-87-,97-91-,98-88-,98-92-,99-89-,99-93-,100-90-,100-94-.
What are the key properties of 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?
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 has a molecular weight of 1676.35 g/mol, XLogP of 32.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101466236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).