methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate

C52H42F4N6O5 — CID 137181417

IUPACmethyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C52H42F4N6O5/c1-67-52(66)58-24-5-3-2-4-23-57-51-49(55)47(53)46(48(54)50(51)56)45-40-21-19-38(61-40)43(29-10-7-13-32(64)26-29)36-17-15-34(59-36)42(28-9-6-12-31(63)25-28)35-16-18-37(60-35)44(39-20-22-41(45)62-39)30-11-8-14-33(65)27-30/h6-22,25-27,57,59,62-65H,2-5,23-24H2,1H3,(H,58,66)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40+,45-41+
InChIKeyQYHWELDNZYCNSU-RLYDDWITSA-N
MW906.94 g/mol
LogP12.33
Rot. Bonds12

About methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate

methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate (PubChem CID 137181417) has the molecular formula C52H42F4N6O5 and a molecular weight of 906.94 g/mol. Its IUPAC name is methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
PubChem CID137181417
Molecular FormulaC52H42F4N6O5
Molecular Weight906.94 g/mol
Exact Mass906.32
IUPAC Namemethyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
SMILESCOC(=O)NCCCCCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C52H42F4N6O5/c1-67-52(66)58-24-5-3-2-4-23-57-51-49(55)47(53)46(48(54)50(51)56)45-40-21-19-38(61-40)43(29-10-7-13-32(64)26-29)36-17-15-34(59-36)42(28-9-6-12-31(63)25-28)35-16-18-37(60-35)44(39-20-22-41(45)62-39)30-11-8-14-33(65)27-30/h6-22,25-27,57,59,62-65H,2-5,23-24H2,1H3,(H,58,66)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40+,45-41+
InChIKeyQYHWELDNZYCNSU-RLYDDWITSA-N
XLogP12.33
TPSA168.41 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.94
LogP ≤ 512.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
CID 137211059
1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide
CID 154619031
[(1S,4Z,8S,9R)-1,5-dimethyl-9-bicyclo[6.1.0]non-4-enyl]methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
CID 137181419
3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]propanamide
CID 137229906
dimethyl 4-[15-[3,4-bis(methoxycarbonyl)phenyl]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-dicarboxylate
CID 138115791
3-[10,20-bis(3-hydroxyphenyl)-15-[2,3,5,6-tetrafluoro-4-[3-(1-hydroxypropoxy)-2-methylpropoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
CID 137229930
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
3-[15-[4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2,3,5,6-tetrafluorophenyl]-10,20-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 137054094
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
2-hexyl-5,10,15,20-tetrakis(3-hydroxyphenyl)-3-pentyl-22,24-dihydroporphyrin-2,3-diol
CID 71260780
ethane;methoxymethane;prop-1-ene;3-[2,7,17-tris(3-hydroxyphenyl)-4,21,22,23-tetrazapentacyclo[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-12-yl]phenol
CID 142076403

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?
The IUPAC name of methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate (CID 137181417) is methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate.
What is the SMILES notation for methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?
The canonical SMILES for methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate is COC(=O)NCCCCCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?
The InChIKey is QYHWELDNZYCNSU-RLYDDWITSA-N. The full InChI is InChI=1S/C52H42F4N6O5/c1-67-52(66)58-24-5-3-2-4-23-57-51-49(55)47(53)46(48(54)50(51)56)45-40-21-19-38(61-40)43(29-10-7-13-32(64)26-29)36-17-15-34(59-36)42(28-9-6-12-31(63)25-28)35-16-18-37(60-35)44(39-20-22-41(45)62-39)30-11-8-14-33(65)27-30/h6-22,25-27,57,59,62-65H,2-5,23-24H2,1H3,(H,58,66)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40+,45-41+.
What are the key properties of methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?
methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate has a molecular weight of 906.94 g/mol, XLogP of 12.33, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate is sourced from PubChem (CID 137181417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).