aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride

C44H26AlBr4Cl3N4 — CID 174745904

IUPACaluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
SMILESBrc1ccc(-c2c(-c3ccc(Br)cc3)c3c(-c4ccc(Br)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Br)cc2)C=C6)[nH]5)C=C4)cc1.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H26Br4N4.Al.3ClH/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;;;;/h1-25,49H;;3*1H/q;+3;;;/p-3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;;;;
InChIKeyXWAFGTWJGFOVRX-OWTBHSJVSA-K
MW1063.68 g/mol
LogP4.80
Rot. Bonds4

About aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride

aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride (PubChem CID 174745904) has the molecular formula C44H26AlBr4Cl3N4 and a molecular weight of 1063.68 g/mol. Its IUPAC name is aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride.

Molecular Properties

Compound Namealuminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
PubChem CID174745904
Molecular FormulaC44H26AlBr4Cl3N4
Molecular Weight1063.68 g/mol
Exact Mass1057.78
IUPAC Namealuminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride
SMILESBrc1ccc(-c2c(-c3ccc(Br)cc3)c3c(-c4ccc(Br)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Br)cc2)C=C6)[nH]5)C=C4)cc1.[Al+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C44H26Br4N4.Al.3ClH/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;;;;/h1-25,49H;;3*1H/q;+3;;;/p-3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;;;;
InChIKeyXWAFGTWJGFOVRX-OWTBHSJVSA-K
XLogP4.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001063.68
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride?
The IUPAC name of aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride (CID 174745904) is aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride.
What is the SMILES notation for aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride?
The canonical SMILES for aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride is Brc1ccc(-c2c(-c3ccc(Br)cc3)c3c(-c4ccc(Br)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(Br)cc2)C=C6)[nH]5)C=C4)cc1.[Al+3].[Cl-].[Cl-].[Cl-].
What is the InChIKey of aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride?
The InChIKey is XWAFGTWJGFOVRX-OWTBHSJVSA-K. The full InChI is InChI=1S/C44H26Br4N4.Al.3ClH/c45-29-7-1-26(2-8-29)41-39-22-19-36(51-39)24-35-16-15-33(49-35)23-34-17-18-37(50-34)25-40-42(27-3-9-30(46)10-4-27)43(28-5-11-31(47)12-6-28)44(41)52(40)38-20-13-32(48)14-21-38;;;;/h1-25,49H;;3*1H/q;+3;;;/p-3/b33-23-,34-23-,35-24-,36-24-,37-25-,40-25-,41-39-,44-41-;;;;.
What are the key properties of aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride?
aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride has a molecular weight of 1063.68 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;10,12,13,23-tetrakis(4-bromophenyl)-21H-porphyrin;trichloride is sourced from PubChem (CID 174745904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).