5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid

C212H247NO23 — CID 102572602

IUPAC5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(COc2cc(COc3cc(COc4cc(COc5ccc(-c6c7c(nc8c6CCc6ccc(-c9cc(C(=O)O)cc(C(=O)O)c9)cc6-8)-c6cc(-c8cc(C(=O)O)cc(C(=O)O)c8)ccc6CC7)cc5)cc(OCc5cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)c5)c4)cc(OCc4cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C212H247NO23/c1-197(2,3)155-61-129(62-156(99-155)198(4,5)6)114-223-172-79-138(80-173(107-172)224-115-130-63-157(199(7,8)9)100-158(64-130)200(10,11)12)123-233-182-87-142(88-183(112-182)234-124-139-81-174(225-116-131-65-159(201(13,14)15)101-160(66-131)202(16,17)18)108-175(82-139)226-117-132-67-161(203(19,20)21)102-162(68-132)204(22,23)24)127-231-180-77-137(122-222-171-57-53-146(54-58-171)190-186-59-55-144-49-51-147(149-91-151(193(214)215)95-152(92-149)194(216)217)97-188(144)191(186)213-192-187(190)60-56-145-50-52-148(98-189(145)192)150-93-153(195(218)219)96-154(94-150)196(220)221)78-181(111-180)232-128-143-89-184(235-125-140-83-176(227-118-133-69-163(205(25,26)27)103-164(70-133)206(28,29)30)109-177(84-140)228-119-134-71-165(207(31,32)33)104-166(72-134)208(34,35)36)113-185(90-143)236-126-141-85-178(229-120-135-73-167(209(37,38)39)105-168(74-135)210(40,41)42)110-179(86-141)230-121-136-75-169(211(43,44)45)106-170(76-136)212(46,47)48/h49-54,57-58,61-113H,55-56,59-60,114-128H2,1-48H3,(H,214,215)(H,216,217)(H,218,219)(H,220,221)
InChIKeyDLGBVAIRBMLOQW-UHFFFAOYSA-N
MW3177.29 g/mol
LogP52.85
Rot. Bonds52

About 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid

5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid (PubChem CID 102572602) has the molecular formula C212H247NO23 and a molecular weight of 3177.29 g/mol. Its IUPAC name is 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid
PubChem CID102572602
Molecular FormulaC212H247NO23
Molecular Weight3177.29 g/mol
Exact Mass3174.82
IUPAC Name5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cc(COc2cc(COc3cc(COc4cc(COc5ccc(-c6c7c(nc8c6CCc6ccc(-c9cc(C(=O)O)cc(C(=O)O)c9)cc6-8)-c6cc(-c8cc(C(=O)O)cc(C(=O)O)c8)ccc6CC7)cc5)cc(OCc5cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)c5)c4)cc(OCc4cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C212H247NO23/c1-197(2,3)155-61-129(62-156(99-155)198(4,5)6)114-223-172-79-138(80-173(107-172)224-115-130-63-157(199(7,8)9)100-158(64-130)200(10,11)12)123-233-182-87-142(88-183(112-182)234-124-139-81-174(225-116-131-65-159(201(13,14)15)101-160(66-131)202(16,17)18)108-175(82-139)226-117-132-67-161(203(19,20)21)102-162(68-132)204(22,23)24)127-231-180-77-137(122-222-171-57-53-146(54-58-171)190-186-59-55-144-49-51-147(149-91-151(193(214)215)95-152(92-149)194(216)217)97-188(144)191(186)213-192-187(190)60-56-145-50-52-148(98-189(145)192)150-93-153(195(218)219)96-154(94-150)196(220)221)78-181(111-180)232-128-143-89-184(235-125-140-83-176(227-118-133-69-163(205(25,26)27)103-164(70-133)206(28,29)30)109-177(84-140)228-119-134-71-165(207(31,32)33)104-166(72-134)208(34,35)36)113-185(90-143)236-126-141-85-178(229-120-135-73-167(209(37,38)39)105-168(74-135)210(40,41)42)110-179(86-141)230-121-136-75-169(211(43,44)45)106-170(76-136)212(46,47)48/h49-54,57-58,61-113H,55-56,59-60,114-128H2,1-48H3,(H,214,215)(H,216,217)(H,218,219)(H,220,221)
InChIKeyDLGBVAIRBMLOQW-UHFFFAOYSA-N
XLogP52.85
TPSA300.54 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003177.29
LogP ≤ 552.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 102099943
4-[[3-[[3-[7-[3,5-bis[[3-[(4-carboxyphenyl)methoxy]-5-[(4-hydroxyphenyl)methoxy]phenyl]methoxy]phenyl]-9H-fluoren-2-yl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 59711211
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 102588787
3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 172652161
5-[7-(3,5-dicarboxyphenyl)-9H-fluoren-2-yl]benzene-1,3-dicarboxylic acid
CID 102202263
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
1,2-bis[4-[[3,5-bis[[3,5-bis(naphthalen-2-ylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]ethane-1,2-dione
CID 102382632

Frequently Asked Questions

What is the IUPAC name of 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid (CID 102572602) is 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid is CC(C)(C)c1cc(COc2cc(COc3cc(COc4cc(COc5ccc(-c6c7c(nc8c6CCc6ccc(-c9cc(C(=O)O)cc(C(=O)O)c9)cc6-8)-c6cc(-c8cc(C(=O)O)cc(C(=O)O)c8)ccc6CC7)cc5)cc(OCc5cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)cc(OCc6cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(OCc7cc(C(C)(C)C)cc(C(C)(C)C)c7)c6)c5)c4)cc(OCc4cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(OCc5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is DLGBVAIRBMLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C212H247NO23/c1-197(2,3)155-61-129(62-156(99-155)198(4,5)6)114-223-172-79-138(80-173(107-172)224-115-130-63-157(199(7,8)9)100-158(64-130)200(10,11)12)123-233-182-87-142(88-183(112-182)234-124-139-81-174(225-116-131-65-159(201(13,14)15)101-160(66-131)202(16,17)18)108-175(82-139)226-117-132-67-161(203(19,20)21)102-162(68-132)204(22,23)24)127-231-180-77-137(122-222-171-57-53-146(54-58-171)190-186-59-55-144-49-51-147(149-91-151(193(214)215)95-152(92-149)194(216)217)97-188(144)191(186)213-192-187(190)60-56-145-50-52-148(98-189(145)192)150-93-153(195(218)219)96-154(94-150)196(220)221)78-181(111-180)232-128-143-89-184(235-125-140-83-176(227-118-133-69-163(205(25,26)27)103-164(70-133)206(28,29)30)109-177(84-140)228-119-134-71-165(207(31,32)33)104-166(72-134)208(34,35)36)113-185(90-143)236-126-141-85-178(229-120-135-73-167(209(37,38)39)105-168(74-135)210(40,41)42)110-179(86-141)230-121-136-75-169(211(43,44)45)106-170(76-136)212(46,47)48/h49-54,57-58,61-113H,55-56,59-60,114-128H2,1-48H3,(H,214,215)(H,216,217)(H,218,219)(H,220,221).
What are the key properties of 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid?
5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 3177.29 g/mol, XLogP of 52.85, 52 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[13-[4-[[3,5-bis[[3,5-bis[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]-20-(3,5-dicarboxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-6-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102572602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).