7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid

C51H46N4O11S3 — CID 88658399

IUPAC7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)O)cc3)C3C=C/C(=C(\c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)/C(c4ccc(S(=O)(=O)O)cc4)=C4/C=CC2N4)N3)cc1
InChIInChI=1S/C51H46N4O11S3/c56-47(57)6-4-2-1-3-5-31-7-9-32(10-8-31)48-39-23-25-41(52-39)49(33-11-17-36(18-12-33)67(58,59)60)43-27-29-45(54-43)51(35-15-21-38(22-16-35)69(64,65)66)46-30-28-44(55-46)50(42-26-24-40(48)53-42)34-13-19-37(20-14-34)68(61,62)63/h7-30,39,44,52-55H,1-6H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b48-40-,49-41-,50-42-,51-46-
InChIKeyKOPQJMBSGHCABA-YLIYVTCMSA-N
MW987.15 g/mol
LogP6.35
Rot. Bonds14

About 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid

7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid (PubChem CID 88658399) has the molecular formula C51H46N4O11S3 and a molecular weight of 987.15 g/mol. Its IUPAC name is 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid
PubChem CID88658399
Molecular FormulaC51H46N4O11S3
Molecular Weight987.15 g/mol
Exact Mass986.23
IUPAC Name7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)O)cc3)C3C=C/C(=C(\c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)/C(c4ccc(S(=O)(=O)O)cc4)=C4/C=CC2N4)N3)cc1
InChIInChI=1S/C51H46N4O11S3/c56-47(57)6-4-2-1-3-5-31-7-9-32(10-8-31)48-39-23-25-41(52-39)49(33-11-17-36(18-12-33)67(58,59)60)43-27-29-45(54-43)51(35-15-21-38(22-16-35)69(64,65)66)46-30-28-44(55-46)50(42-26-24-40(48)53-42)34-13-19-37(20-14-34)68(61,62)63/h7-30,39,44,52-55H,1-6H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b48-40-,49-41-,50-42-,51-46-
InChIKeyKOPQJMBSGHCABA-YLIYVTCMSA-N
XLogP6.35
TPSA256.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.15
LogP ≤ 56.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid with MolForge

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Related Compounds

5,10,15,20-tetraphenyl-1,14,21,22,23,24-hexahydroporphyrin
CID 75210756
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
4-[24-methyl-10,15,20-tris(4-sulfophenyl)-22,23-dihydro-21H-porphyrin-5-yl]benzenesulfonic acid
CID 54394700
6-(4-fluorophenyl)hexanoic acid
CID 14739735
10-(4-methylphenyl)decanoic acid
CID 54262490
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
15-phenylpentadecanoic acid
CID 2737151
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid (CID 88658399) is 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid is O=C(O)CCCCCCc1ccc(/C2=c3\cc/c([nH]3)=C(\c3ccc(S(=O)(=O)O)cc3)C3C=C/C(=C(\c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)/C(c4ccc(S(=O)(=O)O)cc4)=C4/C=CC2N4)N3)cc1.
What is the InChIKey of 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid?
The InChIKey is KOPQJMBSGHCABA-YLIYVTCMSA-N. The full InChI is InChI=1S/C51H46N4O11S3/c56-47(57)6-4-2-1-3-5-31-7-9-32(10-8-31)48-39-23-25-41(52-39)49(33-11-17-36(18-12-33)67(58,59)60)43-27-29-45(54-43)51(35-15-21-38(22-16-35)69(64,65)66)46-30-28-44(55-46)50(42-26-24-40(48)53-42)34-13-19-37(20-14-34)68(61,62)63/h7-30,39,44,52-55H,1-6H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b48-40-,49-41-,50-42-,51-46-.
What are the key properties of 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid?
7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid has a molecular weight of 987.15 g/mol, XLogP of 6.35, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1Z,5Z,9Z,14Z)-10,15,20-tris(4-sulfophenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenyl]heptanoic acid is sourced from PubChem (CID 88658399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).