tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid

C96H96N8O16 — CID 139146468

IUPACtetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(COc2c3cccc2Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)C3)cc1
InChIInChI=1S/C60H48O12.2C12H10N2.4C3H7NO/c61-57(62)41-21-13-37(14-22-41)33-69-53-45-5-1-6-46(53)30-48-8-3-10-50(55(48)71-35-39-17-25-43(26-18-39)59(65)66)32-52-12-4-11-51(56(52)72-36-40-19-27-44(28-20-40)60(67)68)31-49-9-2-7-47(29-45)54(49)70-34-38-15-23-42(24-16-38)58(63)64;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-4(2)3-5/h1-28H,29-36H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);2*1-10H;4*3H,1-2H3/b;2*2-1+;;;;
InChIKeyZYULLTLVYGDNNN-PHUJGMRESA-N
MW1617.86 g/mol
LogP15.58
Rot. Bonds24

About tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid

tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid (PubChem CID 139146468) has the molecular formula C96H96N8O16 and a molecular weight of 1617.86 g/mol. Its IUPAC name is tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Nametetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid
PubChem CID139146468
Molecular FormulaC96H96N8O16
Molecular Weight1617.86 g/mol
Exact Mass1616.69
IUPAC Nametetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(COc2c3cccc2Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)C3)cc1
InChIInChI=1S/C60H48O12.2C12H10N2.4C3H7NO/c61-57(62)41-21-13-37(14-22-41)33-69-53-45-5-1-6-46(53)30-48-8-3-10-50(55(48)71-35-39-17-25-43(26-18-39)59(65)66)32-52-12-4-11-51(56(52)72-36-40-19-27-44(28-20-40)60(67)68)31-49-9-2-7-47(29-45)54(49)70-34-38-15-23-42(24-16-38)58(63)64;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-4(2)3-5/h1-28H,29-36H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);2*1-10H;4*3H,1-2H3/b;2*2-1+;;;;
InChIKeyZYULLTLVYGDNNN-PHUJGMRESA-N
XLogP15.58
TPSA318.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.86
LogP ≤ 515.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

1-[[3,5-Bis(phenylmethoxy)phenyl]methyl]-4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 158619126
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 159480139
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 163476802
4-Ethoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1)
CID 139087731
4-n-Propoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1)
CID 139087732
4-n-Butoxybenzoic acid-1,2-bis(pyridin-4-yl)ethane (2/1)
CID 139087733
4-n-Propoxybenzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1)
CID 139088197
Finishnk734pic
CID 139145024
Srkrk36PY
CID 139145025
Finsrkrk784pic
CID 139145027
Finsrkrk153pic
CID 139145028
Finishsrkrk154pic
CID 139145029

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid?
The IUPAC name of tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid (CID 139146468) is tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid.
What is the SMILES notation for tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid?
The canonical SMILES for tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.O=C(O)c1ccc(COc2c3cccc2Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)Cc2cccc(c2OCc2ccc(C(=O)O)cc2)C3)cc1.
What is the InChIKey of tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid?
The InChIKey is ZYULLTLVYGDNNN-PHUJGMRESA-N. The full InChI is InChI=1S/C60H48O12.2C12H10N2.4C3H7NO/c61-57(62)41-21-13-37(14-22-41)33-69-53-45-5-1-6-46(53)30-48-8-3-10-50(55(48)71-35-39-17-25-43(26-18-39)59(65)66)32-52-12-4-11-51(56(52)72-36-40-19-27-44(28-20-40)60(67)68)31-49-9-2-7-47(29-45)54(49)70-34-38-15-23-42(24-16-38)58(63)64;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*1-4(2)3-5/h1-28H,29-36H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68);2*1-10H;4*3H,1-2H3/b;2*2-1+;;;;.
What are the key properties of tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid?
tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid has a molecular weight of 1617.86 g/mol, XLogP of 15.58, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid is sourced from PubChem (CID 139146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).