5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride

C52H31Cl3N6O8 — CID 162514524

IUPAC5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1c2c(-c3ccc(-c4c5nc(c(Cl)c6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(c(Cl)c7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31
InChIInChI=1S/C52H30Cl2N6O8.ClH/c53-43-31-15-11-27(55-31)37(23-5-1-21(2-6-23)25-9-19-35-41-39(25)45(49(61)62)59(35)47(41)51(65)66)28-12-16-32(56-28)44(54)34-18-14-30(58-34)38(29-13-17-33(43)57-29)24-7-3-22(4-8-24)26-10-20-36-42-40(26)46(50(63)64)60(36)48(42)52(67)68;/h1-20,45-48,55,58H,(H,61,62)(H,63,64)(H,65,66)(H,67,68);1H/b37-27-,37-28-,38-29-,38-30-,43-31+,43-33+,44-32+,44-34+;
InChIKeyQDWNTWXSHDRSIM-ODUMNXLZSA-N
MW974.21 g/mol
LogP11.22
Rot. Bonds8

About 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride

5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride (PubChem CID 162514524) has the molecular formula C52H31Cl3N6O8 and a molecular weight of 974.21 g/mol. Its IUPAC name is 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride
PubChem CID162514524
Molecular FormulaC52H31Cl3N6O8
Molecular Weight974.21 g/mol
Exact Mass972.13
IUPAC Name5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C1c2c(-c3ccc(-c4c5nc(c(Cl)c6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(c(Cl)c7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31
InChIInChI=1S/C52H30Cl2N6O8.ClH/c53-43-31-15-11-27(55-31)37(23-5-1-21(2-6-23)25-9-19-35-41-39(25)45(49(61)62)59(35)47(41)51(65)66)28-12-16-32(56-28)44(54)34-18-14-30(58-34)38(29-13-17-33(43)57-29)24-7-3-22(4-8-24)26-10-20-36-42-40(26)46(50(63)64)60(36)48(42)52(67)68;/h1-20,45-48,55,58H,(H,61,62)(H,63,64)(H,65,66)(H,67,68);1H/b37-27-,37-28-,38-29-,38-30-,43-31+,43-33+,44-32+,44-34+;
InChIKeyQDWNTWXSHDRSIM-ODUMNXLZSA-N
XLogP11.22
TPSA213.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.21
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride with MolForge

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Related Compounds

5-[4-[10,20-dibromo-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
CID 162514527
5-[4-[15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride
CID 162514534
5-[4-[15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
CID 162514533
5-[4-[24-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21-oxo-20,22,26-trioxa-2,16,27,28-tetraza-21λ5-phosphaheptacyclo[15.6.1.13,23.15,8.110,13.118,21.015,19]octacosa-1(24),2,4,6,8,10(27),11,13,15(19),17,23(25)-undecaen-9-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
CID 162514522
2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid
CID 162517662
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
copper;4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175008074
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008

Frequently Asked Questions

What is the IUPAC name of 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride?
The IUPAC name of 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride (CID 162514524) is 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride?
The canonical SMILES for 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride is Cl.O=C(O)C1c2c(-c3ccc(-c4c5nc(c(Cl)c6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(c(Cl)c7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31.
What is the InChIKey of 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride?
The InChIKey is QDWNTWXSHDRSIM-ODUMNXLZSA-N. The full InChI is InChI=1S/C52H30Cl2N6O8.ClH/c53-43-31-15-11-27(55-31)37(23-5-1-21(2-6-23)25-9-19-35-41-39(25)45(49(61)62)59(35)47(41)51(65)66)28-12-16-32(56-28)44(54)34-18-14-30(58-34)38(29-13-17-33(43)57-29)24-7-3-22(4-8-24)26-10-20-36-42-40(26)46(50(63)64)60(36)48(42)52(67)68;/h1-20,45-48,55,58H,(H,61,62)(H,63,64)(H,65,66)(H,67,68);1H/b37-27-,37-28-,38-29-,38-30-,43-31+,43-33+,44-32+,44-34+;.
What are the key properties of 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride?
5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride has a molecular weight of 974.21 g/mol, XLogP of 11.22, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10,20-dichloro-15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 162514524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).