4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid

C54H51BF2N4O5 — CID 136716479

IUPAC4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid
SMILESCCCCCCOc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(c5ccc([nH]5)c(-c5ccc(OCCCCCC)cc5)c5ccc2o5)n4B(F)F)C=C3)cc1
InChIInChI=1S/C54H51BF2N4O5/c1-3-5-7-9-33-64-39-19-15-36(16-20-39)52-45-27-24-42(59-45)41-23-26-44(58-41)51(35-11-13-38(14-12-35)54(62)63)48-30-29-47(61(48)55(56)57)43-25-28-46(60-43)53(50-32-31-49(52)66-50)37-17-21-40(22-18-37)65-34-10-8-6-4-2/h11-32,59-60H,3-10,33-34H2,1-2H3,(H,62,63)/b42-41-,47-43-,51-44-,51-48-,52-45-,52-49-,53-46-,53-50-
InChIKeyOJSBYQWUPWSRNP-YLMXMJEISA-N
MW884.83 g/mol
LogP14.87
Rot. Bonds17

About 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid

4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid (PubChem CID 136716479) has the molecular formula C54H51BF2N4O5 and a molecular weight of 884.83 g/mol. Its IUPAC name is 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid
PubChem CID136716479
Molecular FormulaC54H51BF2N4O5
Molecular Weight884.83 g/mol
Exact Mass884.39
IUPAC Name4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid
SMILESCCCCCCOc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(c5ccc([nH]5)c(-c5ccc(OCCCCCC)cc5)c5ccc2o5)n4B(F)F)C=C3)cc1
InChIInChI=1S/C54H51BF2N4O5/c1-3-5-7-9-33-64-39-19-15-36(16-20-39)52-45-27-24-42(59-45)41-23-26-44(58-41)51(35-11-13-38(14-12-35)54(62)63)48-30-29-47(61(48)55(56)57)43-25-28-46(60-43)53(50-32-31-49(52)66-50)37-17-21-40(22-18-37)65-34-10-8-6-4-2/h11-32,59-60H,3-10,33-34H2,1-2H3,(H,62,63)/b42-41-,47-43-,51-44-,51-48-,52-45-,52-49-,53-46-,53-50-
InChIKeyOJSBYQWUPWSRNP-YLMXMJEISA-N
XLogP14.87
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.83
LogP ≤ 514.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
[6-(4-ethynylphenyl)-15,20-bis(4-methylphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5(28),6,8,10,12,14,16,18,20,22-dodecaen-27-yl]-difluoroborane
CID 136695445
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994

Frequently Asked Questions

What is the IUPAC name of 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid?
The IUPAC name of 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid (CID 136716479) is 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid.
What is the SMILES notation for 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid?
The canonical SMILES for 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid is CCCCCCOc1ccc(-c2c3ccc([nH]3)c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc(c5ccc([nH]5)c(-c5ccc(OCCCCCC)cc5)c5ccc2o5)n4B(F)F)C=C3)cc1.
What is the InChIKey of 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid?
The InChIKey is OJSBYQWUPWSRNP-YLMXMJEISA-N. The full InChI is InChI=1S/C54H51BF2N4O5/c1-3-5-7-9-33-64-39-19-15-36(16-20-39)52-45-27-24-42(59-45)41-23-26-44(58-41)51(35-11-13-38(14-12-35)54(62)63)48-30-29-47(61(48)55(56)57)43-25-28-46(60-43)53(50-32-31-49(52)66-50)37-17-21-40(22-18-37)65-34-10-8-6-4-2/h11-32,59-60H,3-10,33-34H2,1-2H3,(H,62,63)/b42-41-,47-43-,51-44-,51-48-,52-45-,52-49-,53-46-,53-50-.
What are the key properties of 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid?
4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid has a molecular weight of 884.83 g/mol, XLogP of 14.87, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[28-difluoroboranyl-15,20-bis(4-hexoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzoic acid is sourced from PubChem (CID 136716479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).