10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin

C38H38Br2N4O2 — CID 175510455

IUPAC10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin
SMILESCCCCCCOc1cccc(OCCCCCC)c1C1=C/C2=C/C3=N/C(=C(/Br)C4=N/C(=C\C5=N/C(=C(/Br)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C38H38Br2N4O2/c1-3-5-7-9-20-45-33-12-11-13-34(46-21-10-8-6-4-2)35(33)29-24-28-23-27-15-18-31(42-27)36(39)30-17-14-25(41-30)22-26-16-19-32(43-26)37(40)38(29)44-28/h11-19,22-24H,3-10,20-21H2,1-2H3/b25-22-,26-22-,27-23-,28-23-,36-30+,36-31+,37-32+,38-37+
InChIKeyRYAXECOLVRTFLD-OPXGKEPYSA-N
MW742.56 g/mol
LogP10.47
Rot. Bonds13

About 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin

10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin (PubChem CID 175510455) has the molecular formula C38H38Br2N4O2 and a molecular weight of 742.56 g/mol. Its IUPAC name is 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin.

Molecular Properties

Compound Name10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin
PubChem CID175510455
Molecular FormulaC38H38Br2N4O2
Molecular Weight742.56 g/mol
Exact Mass740.14
IUPAC Name10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin
SMILESCCCCCCOc1cccc(OCCCCCC)c1C1=C/C2=C/C3=N/C(=C(/Br)C4=N/C(=C\C5=N/C(=C(/Br)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C38H38Br2N4O2/c1-3-5-7-9-20-45-33-12-11-13-34(46-21-10-8-6-4-2)35(33)29-24-28-23-27-15-18-31(42-27)36(39)30-17-14-25(41-30)22-26-16-19-32(43-26)37(40)38(29)44-28/h11-19,22-24H,3-10,20-21H2,1-2H3/b25-22-,26-22-,27-23-,28-23-,36-30+,36-31+,37-32+,38-37+
InChIKeyRYAXECOLVRTFLD-OPXGKEPYSA-N
XLogP10.47
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.56
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-octoxyphenyl)porphyrin
CID 174864440
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
CID 89306548
1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine
CID 87352736
5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
CID 87211806
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
CID 157380191
2,6-di(nonoxy)phenol
CID 22024876
1,3-dibromo-2-hexoxybenzene
CID 101293505
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin?
The IUPAC name of 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin (CID 175510455) is 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin.
What is the SMILES notation for 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin?
The canonical SMILES for 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin is CCCCCCOc1cccc(OCCCCCC)c1C1=C/C2=C/C3=N/C(=C(/Br)C4=N/C(=C\C5=N/C(=C(/Br)C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin?
The InChIKey is RYAXECOLVRTFLD-OPXGKEPYSA-N. The full InChI is InChI=1S/C38H38Br2N4O2/c1-3-5-7-9-20-45-33-12-11-13-34(46-21-10-8-6-4-2)35(33)29-24-28-23-27-15-18-31(42-27)36(39)30-17-14-25(41-30)22-26-16-19-32(43-26)37(40)38(29)44-28/h11-19,22-24H,3-10,20-21H2,1-2H3/b25-22-,26-22-,27-23-,28-23-,36-30+,36-31+,37-32+,38-37+.
What are the key properties of 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin?
10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin has a molecular weight of 742.56 g/mol, XLogP of 10.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dibromo-2-(2,6-dihexoxyphenyl)porphyrin is sourced from PubChem (CID 175510455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).