5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin

C45H28Br4N4 — CID 5259297

IUPAC5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin
SMILESCn1c2ccc1c(-c1ccc(Br)cc1)c1nc(c(-c3ccc(Br)cc3)c3ccc([nH]3)c(-c3ccc(Br)cc3)c3nc(c2-c2ccc(Br)cc2)C=C3)C=C1
InChIInChI=1S/C45H28Br4N4/c1-53-40-24-25-41(53)45(29-8-16-33(49)17-9-29)39-23-21-37(52-39)43(27-4-12-31(47)13-5-27)35-19-18-34(50-35)42(26-2-10-30(46)11-3-26)36-20-22-38(51-36)44(40)28-6-14-32(48)15-7-28/h2-25,50H,1H3/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-
InChIKeyRSADBYULXLLRPC-BQLHLCMASA-N
MW944.36 g/mol
LogP14.38
Rot. Bonds4

About 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin

5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin (PubChem CID 5259297) has the molecular formula C45H28Br4N4 and a molecular weight of 944.36 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin
PubChem CID5259297
Molecular FormulaC45H28Br4N4
Molecular Weight944.36 g/mol
Exact Mass939.90
IUPAC Name5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin
SMILESCn1c2ccc1c(-c1ccc(Br)cc1)c1nc(c(-c3ccc(Br)cc3)c3ccc([nH]3)c(-c3ccc(Br)cc3)c3nc(c2-c2ccc(Br)cc2)C=C3)C=C1
InChIInChI=1S/C45H28Br4N4/c1-53-40-24-25-41(53)45(29-8-16-33(49)17-9-29)39-23-21-37(52-39)43(27-4-12-31(47)13-5-27)35-19-18-34(50-35)42(26-2-10-30(46)11-3-26)36-20-22-38(51-36)44(40)28-6-14-32(48)15-7-28/h2-25,50H,1H3/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-
InChIKeyRSADBYULXLLRPC-BQLHLCMASA-N
XLogP14.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.36
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin (CID 5259297) is 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin is Cn1c2ccc1c(-c1ccc(Br)cc1)c1nc(c(-c3ccc(Br)cc3)c3ccc([nH]3)c(-c3ccc(Br)cc3)c3nc(c2-c2ccc(Br)cc2)C=C3)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin?
The InChIKey is RSADBYULXLLRPC-BQLHLCMASA-N. The full InChI is InChI=1S/C45H28Br4N4/c1-53-40-24-25-41(53)45(29-8-16-33(49)17-9-29)39-23-21-37(52-39)43(27-4-12-31(47)13-5-27)35-19-18-34(50-35)42(26-2-10-30(46)11-3-26)36-20-22-38(51-36)44(40)28-6-14-32(48)15-7-28/h2-25,50H,1H3/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-.
What are the key properties of 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin?
5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin has a molecular weight of 944.36 g/mol, XLogP of 14.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-bromophenyl)-23-methyl-21H-porphyrin is sourced from PubChem (CID 5259297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).