5,15-bis(3,5-ditert-butylphenyl)porphyrin

C48H52N4 — CID 70818679

IUPAC5,15-bis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4/c1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12/h13-28H,1-12H3/b35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-
InChIKeyYCZJPUBVIAKKHB-XHIBVVTFSA-N
MW684.97 g/mol
LogP11.82
Rot. Bonds2

About 5,15-bis(3,5-ditert-butylphenyl)porphyrin

5,15-bis(3,5-ditert-butylphenyl)porphyrin (PubChem CID 70818679) has the molecular formula C48H52N4 and a molecular weight of 684.97 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)porphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-ditert-butylphenyl)porphyrin
PubChem CID70818679
Molecular FormulaC48H52N4
Molecular Weight684.97 g/mol
Exact Mass684.42
IUPAC Name5,15-bis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4/c1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12/h13-28H,1-12H3/b35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-
InChIKeyYCZJPUBVIAKKHB-XHIBVVTFSA-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

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)porphyrin?
The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)porphyrin (CID 70818679) is 5,15-bis(3,5-ditert-butylphenyl)porphyrin.
What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)porphyrin?
The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)porphyrin is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)porphyrin?
The InChIKey is YCZJPUBVIAKKHB-XHIBVVTFSA-N. The full InChI is InChI=1S/C48H52N4/c1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12/h13-28H,1-12H3/b35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-.
What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)porphyrin?
5,15-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 5,15-bis(3,5-ditert-butylphenyl)porphyrin is sourced from PubChem (CID 70818679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).