2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol

C50H36F8N6O6 — CID 137066511

IUPAC2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol
SMILESOCC(CO)Nc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC(CO)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C50H36F8N6O6/c51-41-39(42(52)46(56)49(45(41)55)59-23(17-65)18-66)37-31-11-7-27(61-31)35(21-3-1-5-25(69)15-21)28-8-12-32(62-28)38(40-43(53)47(57)50(48(58)44(40)54)60-24(19-67)20-68)34-14-10-30(64-34)36(29-9-13-33(37)63-29)22-4-2-6-26(70)16-22/h1-16,23-24,59-61,64-70H,17-20H2/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyAMMHKRCSMZNNSL-SDCNOMAISA-N
MW968.86 g/mol
LogP9.38
Rot. Bonds12

About 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol

2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol (PubChem CID 137066511) has the molecular formula C50H36F8N6O6 and a molecular weight of 968.86 g/mol. Its IUPAC name is 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol
PubChem CID137066511
Molecular FormulaC50H36F8N6O6
Molecular Weight968.86 g/mol
Exact Mass968.26
IUPAC Name2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol
SMILESOCC(CO)Nc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC(CO)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C50H36F8N6O6/c51-41-39(42(52)46(56)49(45(41)55)59-23(17-65)18-66)37-31-11-7-27(61-31)35(21-3-1-5-25(69)15-21)28-8-12-32(62-28)38(40-43(53)47(57)50(48(58)44(40)54)60-24(19-67)20-68)34-14-10-30(64-34)36(29-9-13-33(37)63-29)22-4-2-6-26(70)16-22/h1-16,23-24,59-61,64-70H,17-20H2/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyAMMHKRCSMZNNSL-SDCNOMAISA-N
XLogP9.38
TPSA202.80 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.86
LogP ≤ 59.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol?
The IUPAC name of 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol (CID 137066511) is 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol.
What is the SMILES notation for 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol?
The canonical SMILES for 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol is OCC(CO)Nc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC(CO)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol?
The InChIKey is AMMHKRCSMZNNSL-SDCNOMAISA-N. The full InChI is InChI=1S/C50H36F8N6O6/c51-41-39(42(52)46(56)49(45(41)55)59-23(17-65)18-66)37-31-11-7-27(61-31)35(21-3-1-5-25(69)15-21)28-8-12-32(62-28)38(40-43(53)47(57)50(48(58)44(40)54)60-24(19-67)20-68)34-14-10-30(64-34)36(29-9-13-33(37)63-29)22-4-2-6-26(70)16-22/h1-16,23-24,59-61,64-70H,17-20H2/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+.
What are the key properties of 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol?
2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol has a molecular weight of 968.86 g/mol, XLogP of 9.38, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[15-[4-(1,3-dihydroxypropan-2-ylamino)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,3-diol is sourced from PubChem (CID 137066511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).