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

C48H31F8N5O4 — CID 137066518

IUPAC(2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol
SMILESCc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC[C@@H](O)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C48H31F8N5O4/c1-20-40(49)42(51)38(43(52)41(20)50)36-30-12-8-26(58-30)34(21-4-2-6-23(63)16-21)28-10-14-32(60-28)37(39-44(53)46(55)48(47(56)45(39)54)57-18-25(65)19-62)33-15-11-29(61-33)35(27-9-13-31(36)59-27)22-5-3-7-24(64)17-22/h2-17,25,57-58,61-65H,18-19H2,1H3/b34-26-,34-28-,35-27-,35-29-,36-30+,36-31+,37-32+,37-33+/t25-/m1/s1
InChIKeyBLXGDGLFEGSANV-ZLKOCJCVSA-N
MW893.79 g/mol
LogP10.92
Rot. Bonds8

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

(2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol (PubChem CID 137066518) has the molecular formula C48H31F8N5O4 and a molecular weight of 893.79 g/mol. Its IUPAC name is (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol
PubChem CID137066518
Molecular FormulaC48H31F8N5O4
Molecular Weight893.79 g/mol
Exact Mass893.22
IUPAC Name(2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol
SMILESCc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC[C@@H](O)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C48H31F8N5O4/c1-20-40(49)42(51)38(43(52)41(20)50)36-30-12-8-26(58-30)34(21-4-2-6-23(63)16-21)28-10-14-32(60-28)37(39-44(53)46(55)48(47(56)45(39)54)57-18-25(65)19-62)33-15-11-29(61-33)35(27-9-13-31(36)59-27)22-5-3-7-24(64)17-22/h2-17,25,57-58,61-65H,18-19H2,1H3/b34-26-,34-28-,35-27-,35-29-,36-30+,36-31+,37-32+,37-33+/t25-/m1/s1
InChIKeyBLXGDGLFEGSANV-ZLKOCJCVSA-N
XLogP10.92
TPSA150.31 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.79
LogP ≤ 510.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol (CID 137066518) is (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol is Cc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NC[C@@H](O)CO)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol?
The InChIKey is BLXGDGLFEGSANV-ZLKOCJCVSA-N. The full InChI is InChI=1S/C48H31F8N5O4/c1-20-40(49)42(51)38(43(52)41(20)50)36-30-12-8-26(58-30)34(21-4-2-6-23(63)16-21)28-10-14-32(60-28)37(39-44(53)46(55)48(47(56)45(39)54)57-18-25(65)19-62)33-15-11-29(61-33)35(27-9-13-31(36)59-27)22-5-3-7-24(64)17-22/h2-17,25,57-58,61-65H,18-19H2,1H3/b34-26-,34-28-,35-27-,35-29-,36-30+,36-31+,37-32+,37-33+/t25-/m1/s1.
What are the key properties of (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol?
(2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol has a molecular weight of 893.79 g/mol, XLogP of 10.92, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[10,20-bis(3-hydroxyphenyl)-15-(2,3,5,6-tetrafluoro-4-methylphenyl)-21,23-dihydroporphyrin-5-yl]-2,3,5,6-tetrafluoroanilino]propane-1,2-diol is sourced from PubChem (CID 137066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).