2,3-bis(3,5-ditert-butylphenyl)porphyrin

C48H52N4 — CID 66626949

IUPAC2,3-bis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(C2=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4/c1-45(2,3)31-19-29(20-32(23-31)46(4,5)6)43-41-27-39-17-15-37(50-39)25-35-13-14-36(49-35)26-38-16-18-40(51-38)28-42(52-41)44(43)30-21-33(47(7,8)9)24-34(22-30)48(10,11)12/h13-28H,1-12H3/b35-25-,36-26-,37-25-,38-26-,39-27-,40-28-,41-27-,42-28-
InChIKeyJQWZKMKOGFVGBR-RVMQIPTESA-N
MW684.97 g/mol
LogP11.82
Rot. Bonds2

About 2,3-bis(3,5-ditert-butylphenyl)porphyrin

2,3-bis(3,5-ditert-butylphenyl)porphyrin (PubChem CID 66626949) has the molecular formula C48H52N4 and a molecular weight of 684.97 g/mol. Its IUPAC name is 2,3-bis(3,5-ditert-butylphenyl)porphyrin.

Molecular Properties

Compound Name2,3-bis(3,5-ditert-butylphenyl)porphyrin
PubChem CID66626949
Molecular FormulaC48H52N4
Molecular Weight684.97 g/mol
Exact Mass684.42
IUPAC Name2,3-bis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(C2=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4/c1-45(2,3)31-19-29(20-32(23-31)46(4,5)6)43-41-27-39-17-15-37(50-39)25-35-13-14-36(49-35)26-38-16-18-40(51-38)28-42(52-41)44(43)30-21-33(47(7,8)9)24-34(22-30)48(10,11)12/h13-28H,1-12H3/b35-25-,36-26-,37-25-,38-26-,39-27-,40-28-,41-27-,42-28-
InChIKeyJQWZKMKOGFVGBR-RVMQIPTESA-N
XLogP11.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,5-ditert-butylphenyl)porphyrin?
The IUPAC name of 2,3-bis(3,5-ditert-butylphenyl)porphyrin (CID 66626949) is 2,3-bis(3,5-ditert-butylphenyl)porphyrin.
What is the SMILES notation for 2,3-bis(3,5-ditert-butylphenyl)porphyrin?
The canonical SMILES for 2,3-bis(3,5-ditert-butylphenyl)porphyrin is CC(C)(C)c1cc(C2=C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C2=N3)C=C6)C=C5)C=C4)cc(C(C)(C)C)c1.
What is the InChIKey of 2,3-bis(3,5-ditert-butylphenyl)porphyrin?
The InChIKey is JQWZKMKOGFVGBR-RVMQIPTESA-N. The full InChI is InChI=1S/C48H52N4/c1-45(2,3)31-19-29(20-32(23-31)46(4,5)6)43-41-27-39-17-15-37(50-39)25-35-13-14-36(49-35)26-38-16-18-40(51-38)28-42(52-41)44(43)30-21-33(47(7,8)9)24-34(22-30)48(10,11)12/h13-28H,1-12H3/b35-25-,36-26-,37-25-,38-26-,39-27-,40-28-,41-27-,42-28-.
What are the key properties of 2,3-bis(3,5-ditert-butylphenyl)porphyrin?
2,3-bis(3,5-ditert-butylphenyl)porphyrin has a molecular weight of 684.97 g/mol, XLogP of 11.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,5-ditert-butylphenyl)porphyrin is sourced from PubChem (CID 66626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).