4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide

C51H18F19N5O2S — CID 137254413

IUPAC4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1
InChIInChI=1S/C51H18F19N5O2S/c1-14-2-4-15(5-3-14)78(76,77)75-51-49(69)38(58)31(39(59)50(51)70)27-22-12-10-20(73-22)25(29-34(54)42(62)47(67)43(63)35(29)55)18-8-6-16(71-18)24(28-32(52)40(60)46(66)41(61)33(28)53)17-7-9-19(72-17)26(21-11-13-23(27)74-21)30-36(56)44(64)48(68)45(65)37(30)57/h2-13,71,74-75H,1H3/b24-16+,24-17+,25-18+,25-20+,26-19+,26-21+,27-22+,27-23+
InChIKeyLTEWOAXRIKODND-AOBAZRBXSA-N
MW1125.77 g/mol
LogP15.08
Rot. Bonds7

About 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide

4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide (PubChem CID 137254413) has the molecular formula C51H18F19N5O2S and a molecular weight of 1125.77 g/mol. Its IUPAC name is 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide
PubChem CID137254413
Molecular FormulaC51H18F19N5O2S
Molecular Weight1125.77 g/mol
Exact Mass1125.09
IUPAC Name4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1
InChIInChI=1S/C51H18F19N5O2S/c1-14-2-4-15(5-3-14)78(76,77)75-51-49(69)38(58)31(39(59)50(51)70)27-22-12-10-20(73-22)25(29-34(54)42(62)47(67)43(63)35(29)55)18-8-6-16(71-18)24(28-32(52)40(60)46(66)41(61)33(28)53)17-7-9-19(72-17)26(21-11-13-23(27)74-21)30-36(56)44(64)48(68)45(65)37(30)57/h2-13,71,74-75H,1H3/b24-16+,24-17+,25-18+,25-20+,26-19+,26-21+,27-22+,27-23+
InChIKeyLTEWOAXRIKODND-AOBAZRBXSA-N
XLogP15.08
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.77
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt
CID 135398549
5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin
CID 135401562
4-[10,15,20-Tris(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 49561
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-phenyl)-porphyrin
CID 5250181
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-phenyl)-porphyrin
CID 10327777
Cobalt(III)-tetrakis(4-sulfonatophenyl)porphyrin
CID 174833
Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, sodium salt (1:4)
CID 135530797
4,4',4'',4'''-(Porphine-5,10,15,20-tetrayl)tetrakis(benzene-sulfonic acid) tetrasodium salt dodecahydrate
CID 135742710
Tpcs2A
CID 44177671
Redaporfin
CID 86287614
Disodium;4-[2,17-bis(4-fluorophenyl)-12-(4-sulfonatophenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-7-yl]benzenesulfonate
CID 11029290
(1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(3-fluoro-phenyl)-porphyrin
CID 14227551

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide (CID 137254413) is 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(F)c(F)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)cc1.
What is the InChIKey of 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide?
The InChIKey is LTEWOAXRIKODND-AOBAZRBXSA-N. The full InChI is InChI=1S/C51H18F19N5O2S/c1-14-2-4-15(5-3-14)78(76,77)75-51-49(69)38(58)31(39(59)50(51)70)27-22-12-10-20(73-22)25(29-34(54)42(62)47(67)43(63)35(29)55)18-8-6-16(71-18)24(28-32(52)40(60)46(66)41(61)33(28)53)17-7-9-19(72-17)26(21-11-13-23(27)74-21)30-36(56)44(64)48(68)45(65)37(30)57/h2-13,71,74-75H,1H3/b24-16+,24-17+,25-18+,25-20+,26-19+,26-21+,27-22+,27-23+.
What are the key properties of 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide?
4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 1125.77 g/mol, XLogP of 15.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 137254413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).