10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol

C48H52N4O2 — CID 135746534

IUPAC10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(O)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(O)=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4O2/c1-45(2,3)29-21-27(22-30(25-29)46(4,5)6)41-33-13-17-37(49-33)43(53)39-19-15-35(51-39)42(28-23-31(47(7,8)9)26-32(24-28)48(10,11)12)36-16-20-40(52-36)44(54)38-18-14-34(41)50-38/h13-26,53-54H,1-12H3/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+
InChIKeyKEDNEAWPOCOMAA-DZOIGKAZSA-N
MW716.97 g/mol
LogP11.60
Rot. Bonds2

About 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol

10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol (PubChem CID 135746534) has the molecular formula C48H52N4O2 and a molecular weight of 716.97 g/mol. Its IUPAC name is 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol.

Molecular Properties

Compound Name10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol
PubChem CID135746534
Molecular FormulaC48H52N4O2
Molecular Weight716.97 g/mol
Exact Mass716.41
IUPAC Name10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(O)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(O)=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C48H52N4O2/c1-45(2,3)29-21-27(22-30(25-29)46(4,5)6)41-33-13-17-37(49-33)43(53)39-19-15-35(51-39)42(28-23-31(47(7,8)9)26-32(24-28)48(10,11)12)36-16-20-40(52-36)44(54)38-18-14-34(41)50-38/h13-26,53-54H,1-12H3/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+
InChIKeyKEDNEAWPOCOMAA-DZOIGKAZSA-N
XLogP11.60
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.97
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol?
The IUPAC name of 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol (CID 135746534) is 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol.
What is the SMILES notation for 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol?
The canonical SMILES for 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(O)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(O)=C3/C=CC2=N3)cc(C(C)(C)C)c1.
What is the InChIKey of 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol?
The InChIKey is KEDNEAWPOCOMAA-DZOIGKAZSA-N. The full InChI is InChI=1S/C48H52N4O2/c1-45(2,3)29-21-27(22-30(25-29)46(4,5)6)41-33-13-17-37(49-33)43(53)39-19-15-35(51-39)42(28-23-31(47(7,8)9)26-32(24-28)48(10,11)12)36-16-20-40(52-36)44(54)38-18-14-34(41)50-38/h13-26,53-54H,1-12H3/b41-33-,41-34-,42-35-,42-36-,43-37+,43-39+,44-38+,44-40+.
What are the key properties of 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol?
10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol has a molecular weight of 716.97 g/mol, XLogP of 11.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(3,5-ditert-butylphenyl)porphyrin-5,15-diol is sourced from PubChem (CID 135746534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).