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

C52H33ClN6O8 — CID 162514534

IUPAC5-[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
SMILESCl.O=C(O)C1c2c(-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31
InChIInChI=1S/C52H32N6O8.ClH/c59-49(60)45-41-31(13-19-37-43(41)47(51(63)64)57(37)45)23-1-5-25(6-2-23)39-33-15-9-27(53-33)21-29-11-17-35(55-29)40(36-18-12-30(56-36)22-28-10-16-34(39)54-28)26-7-3-24(4-8-26)32-14-20-38-44-42(32)46(50(61)62)58(38)48(44)52(65)66;/h1-22,45-48,53,56H,(H,59,60)(H,61,62)(H,63,64)(H,65,66);1H/b27-21-,28-22-,29-21-,30-22-,39-33-,39-34-,40-35-,40-36-;
InChIKeyBWOLFZUPRAXNNC-JEWCFYFYSA-N
MW905.32 g/mol
LogP9.92
Rot. Bonds8

About 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

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 (PubChem CID 162514534) has the molecular formula C52H33ClN6O8 and a molecular weight of 905.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162514534
Molecular FormulaC52H33ClN6O8
Molecular Weight905.32 g/mol
Exact Mass904.20
IUPAC Name5-[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
SMILESCl.O=C(O)C1c2c(-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31
InChIInChI=1S/C52H32N6O8.ClH/c59-49(60)45-41-31(13-19-37-43(41)47(51(63)64)57(37)45)23-1-5-25(6-2-23)39-33-15-9-27(53-33)21-29-11-17-35(55-29)40(36-18-12-30(56-36)22-28-10-16-34(39)54-28)26-7-3-24(4-8-26)32-14-20-38-44-42(32)46(50(61)62)58(38)48(44)52(65)66;/h1-22,45-48,53,56H,(H,59,60)(H,61,62)(H,63,64)(H,65,66);1H/b27-21-,28-22-,29-21-,30-22-,39-33-,39-34-,40-35-,40-36-;
InChIKeyBWOLFZUPRAXNNC-JEWCFYFYSA-N
XLogP9.92
TPSA213.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.32
LogP ≤ 59.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
CID 137086267
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
4-(10,20-diphenyl-21,23-dihydroporphyrin-2-yl)phenol
CID 151835088
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136677887
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(O)C1c2c(-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc(-c7ccc8c9c7C(C(=O)O)N8C9C(=O)O)cc6)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc3)ccc3c2C(C(=O)O)N31.
What is the InChIKey of 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?
The InChIKey is BWOLFZUPRAXNNC-JEWCFYFYSA-N. The full InChI is InChI=1S/C52H32N6O8.ClH/c59-49(60)45-41-31(13-19-37-43(41)47(51(63)64)57(37)45)23-1-5-25(6-2-23)39-33-15-9-27(53-33)21-29-11-17-35(55-29)40(36-18-12-30(56-36)22-28-10-16-34(39)54-28)26-7-3-24(4-8-26)32-14-20-38-44-42(32)46(50(61)62)58(38)48(44)52(65)66;/h1-22,45-48,53,56H,(H,59,60)(H,61,62)(H,63,64)(H,65,66);1H/b27-21-,28-22-,29-21-,30-22-,39-33-,39-34-,40-35-,40-36-;.
What are the key properties of 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?
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 has a molecular weight of 905.32 g/mol, XLogP of 9.92, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162514534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).