[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium

C35H39F2N4O4Sn+ — CID 169069707

IUPAC[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium
SMILESCCC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5c(CC)c(C)c(cc1n2)n5[Sn+](F)F)C(C)=C4CCC(=O)O)n3C
InChIInChI=1S/C35H40N4O4.2FH.Sn/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26;;;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);2*1H;/q;;;+4/p-3/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-;;;
InChIKeyRURCRZNOBKFPMJ-XYAILXQFSA-K
MW736.43 g/mol
LogP7.90
Rot. Bonds9

About [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium

[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium (PubChem CID 169069707) has the molecular formula C35H39F2N4O4Sn+ and a molecular weight of 736.43 g/mol. Its IUPAC name is [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium.

Molecular Properties

Compound Name[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium
PubChem CID169069707
Molecular FormulaC35H39F2N4O4Sn+
Molecular Weight736.43 g/mol
Exact Mass737.20
IUPAC Name[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium
SMILESCCC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5c(CC)c(C)c(cc1n2)n5[Sn+](F)F)C(C)=C4CCC(=O)O)n3C
InChIInChI=1S/C35H40N4O4.2FH.Sn/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26;;;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);2*1H;/q;;;+4/p-3/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-;;;
InChIKeyRURCRZNOBKFPMJ-XYAILXQFSA-K
XLogP7.90
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.43
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,21-pentamethyl-22H-porphyrin-2-yl]propanoic acid
CID 175667496
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,21-pentamethyl-23H-porphyrin-2-yl]propanoic acid
CID 155487771
3-[18-(2-carboxyethyl)-3,7,12,17,21,23-hexamethyl-7,8-dihydroporphyrin-2-yl]propanoic acid
CID 134839329
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
3,7,18-tris(2-carboxyethyl)-13-ethyl-8,12,17-trimethyl-21,23-dihydroporphyrin-2-carboxylic acid
CID 71695831
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811

Frequently Asked Questions

What is the IUPAC name of [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium?
The IUPAC name of [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium (CID 169069707) is [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium.
What is the SMILES notation for [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium?
The canonical SMILES for [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium is CCC1=C(C)c2cc3c(C)c(CCC(=O)O)c(cc4nc(cc5c(CC)c(C)c(cc1n2)n5[Sn+](F)F)C(C)=C4CCC(=O)O)n3C.
What is the InChIKey of [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium?
The InChIKey is RURCRZNOBKFPMJ-XYAILXQFSA-K. The full InChI is InChI=1S/C35H40N4O4.2FH.Sn/c1-8-22-18(3)26-14-30-23(9-2)19(4)28(38-30)16-32-21(6)25(11-13-35(42)43)33(39(32)7)17-31-24(10-12-34(40)41)20(5)27(37-31)15-29(22)36-26;;;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);2*1H;/q;;;+4/p-3/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-16-,33-17-;;;.
What are the key properties of [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium?
[13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium has a molecular weight of 736.43 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13,17-bis(2-carboxyethyl)-2,7-diethyl-3,8,12,18,23-pentamethylporphyrin-21-yl]-difluorostannanylium is sourced from PubChem (CID 169069707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).