2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol

C49H36F4N4O4S — CID 11136639

IUPAC2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol
SMILESCOc1ccc(-c2c3nc(c(-c4c(F)c(F)c(SCCO)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H36F4N4O4S/c1-59-29-10-4-26(5-11-29)40-32-16-18-34(54-32)41(27-6-12-30(60-2)13-7-27)36-20-22-38(56-36)43(44-45(50)47(52)49(62-25-24-58)48(53)46(44)51)39-23-21-37(57-39)42(35-19-17-33(40)55-35)28-8-14-31(61-3)15-9-28/h4-23,54-55,58H,24-25H2,1-3H3/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+
InChIKeyIWAFCBRPAYUFKP-RYCYNUCPSA-N
MW852.91 g/mol
LogP11.99
Rot. Bonds10

About 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol

2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol (PubChem CID 11136639) has the molecular formula C49H36F4N4O4S and a molecular weight of 852.91 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol
PubChem CID11136639
Molecular FormulaC49H36F4N4O4S
Molecular Weight852.91 g/mol
Exact Mass852.24
IUPAC Name2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol
SMILESCOc1ccc(-c2c3nc(c(-c4c(F)c(F)c(SCCO)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H36F4N4O4S/c1-59-29-10-4-26(5-11-29)40-32-16-18-34(54-32)41(27-6-12-30(60-2)13-7-27)36-20-22-38(56-36)43(44-45(50)47(52)49(62-25-24-58)48(53)46(44)51)39-23-21-37(57-39)42(35-19-17-33(40)55-35)28-8-14-31(61-3)15-9-28/h4-23,54-55,58H,24-25H2,1-3H3/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+
InChIKeyIWAFCBRPAYUFKP-RYCYNUCPSA-N
XLogP11.99
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.91
LogP ≤ 511.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine
CID 137272876
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
CID 136716748
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
5-(4-methoxyphenyl)-10,15,20-trimethyl-21,22-dihydroporphyrin
CID 102450798
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol?
The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol (CID 11136639) is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol is COc1ccc(-c2c3nc(c(-c4c(F)c(F)c(SCCO)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc([nH]5)c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol?
The InChIKey is IWAFCBRPAYUFKP-RYCYNUCPSA-N. The full InChI is InChI=1S/C49H36F4N4O4S/c1-59-29-10-4-26(5-11-29)40-32-16-18-34(54-32)41(27-6-12-30(60-2)13-7-27)36-20-22-38(56-36)43(44-45(50)47(52)49(62-25-24-58)48(53)46(44)51)39-23-21-37(57-39)42(35-19-17-33(40)55-35)28-8-14-31(61-3)15-9-28/h4-23,54-55,58H,24-25H2,1-3H3/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+.
What are the key properties of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol?
2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol has a molecular weight of 852.91 g/mol, XLogP of 11.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(4-methoxyphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]sulfanylethanol is sourced from PubChem (CID 11136639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).