10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin

C38H31BrN4 — CID 66593603

IUPAC10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C38H31BrN4/c1-20-15-22(3)34(23(4)16-20)36-28-9-7-26(40-28)19-27-8-10-29(41-27)37(35-24(5)17-21(2)18-25(35)6)31-12-14-33(43-31)38(39)32-13-11-30(36)42-32/h7-19H,1-6H3/b26-19-,27-19-,36-28+,36-30+,37-29+,37-31+,38-32+,38-33+
InChIKeyKKDRNSCUGDXTEO-ZBQJGTLDSA-N
MW623.60 g/mol
LogP9.21
Rot. Bonds2

About 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin

10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin (PubChem CID 66593603) has the molecular formula C38H31BrN4 and a molecular weight of 623.60 g/mol. Its IUPAC name is 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin
PubChem CID66593603
Molecular FormulaC38H31BrN4
Molecular Weight623.60 g/mol
Exact Mass622.17
IUPAC Name10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C38H31BrN4/c1-20-15-22(3)34(23(4)16-20)36-28-9-7-26(40-28)19-27-8-10-29(41-27)37(35-24(5)17-21(2)18-25(35)6)31-12-14-33(43-31)38(39)32-13-11-30(36)42-32/h7-19H,1-6H3/b26-19-,27-19-,36-28+,36-30+,37-29+,37-31+,38-32+,38-33+
InChIKeyKKDRNSCUGDXTEO-ZBQJGTLDSA-N
XLogP9.21
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin (CID 66593603) is 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(Br)=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is KKDRNSCUGDXTEO-ZBQJGTLDSA-N. The full InChI is InChI=1S/C38H31BrN4/c1-20-15-22(3)34(23(4)16-20)36-28-9-7-26(40-28)19-27-8-10-29(41-27)37(35-24(5)17-21(2)18-25(35)6)31-12-14-33(43-31)38(39)32-13-11-30(36)42-32/h7-19H,1-6H3/b26-19-,27-19-,36-28+,36-30+,37-29+,37-31+,38-32+,38-33+.
What are the key properties of 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin?
10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 623.60 g/mol, XLogP of 9.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-5,15-bis(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 66593603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).