3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol

C46H31F4N5O3S — CID 137181420

IUPAC3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCS)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C46H31F4N5O3S/c47-42-41(43(48)45(50)46(44(42)49)51-18-19-59)40-35-16-14-33(54-35)38(24-5-2-8-27(57)21-24)31-12-10-29(52-31)37(23-4-1-7-26(56)20-23)30-11-13-32(53-30)39(34-15-17-36(40)55-34)25-6-3-9-28(58)22-25/h1-17,20-22,51-52,55-59H,18-19H2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35+,40-36+
InChIKeyLTVBBKKZMVULNA-PKGMDYGPSA-N
MW809.85 g/mol
LogP11.34
Rot. Bonds7

About 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol

3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 137181420) has the molecular formula C46H31F4N5O3S and a molecular weight of 809.85 g/mol. Its IUPAC name is 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID137181420
Molecular FormulaC46H31F4N5O3S
Molecular Weight809.85 g/mol
Exact Mass809.21
IUPAC Name3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCS)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C46H31F4N5O3S/c47-42-41(43(48)45(50)46(44(42)49)51-18-19-59)40-35-16-14-33(54-35)38(24-5-2-8-27(57)21-24)31-12-10-29(52-31)37(23-4-1-7-26(56)20-23)30-11-13-32(53-30)39(34-15-17-36(40)55-34)25-6-3-9-28(58)22-25/h1-17,20-22,51-52,55-59H,18-19H2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35+,40-36+
InChIKeyLTVBBKKZMVULNA-PKGMDYGPSA-N
XLogP11.34
TPSA130.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.85
LogP ≤ 511.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol (CID 137181420) is 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol is Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCS)c(F)c4F)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is LTVBBKKZMVULNA-PKGMDYGPSA-N. The full InChI is InChI=1S/C46H31F4N5O3S/c47-42-41(43(48)45(50)46(44(42)49)51-18-19-59)40-35-16-14-33(54-35)38(24-5-2-8-27(57)21-24)31-12-10-29(52-31)37(23-4-1-7-26(56)20-23)30-11-13-32(53-30)39(34-15-17-36(40)55-34)25-6-3-9-28(58)22-25/h1-17,20-22,51-52,55-59H,18-19H2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35+,40-36+.
What are the key properties of 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 809.85 g/mol, XLogP of 11.34, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-(2-sulfanylethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 137181420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).