oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide

C44H28N4OTi-4 — CID 162450833

IUPACoxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide
SMILESO=[Ti].c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)/C(c3ccccc3)=c3/cc/c([n-]3)=C(\c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.O.Ti/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;;/q-4;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyAYOZFHCQYIYLNL-YKKPBKTHSA-N
MW676.60 g/mol
LogP4.70
Rot. Bonds4

About oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide

oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide (PubChem CID 162450833) has the molecular formula C44H28N4OTi-4 and a molecular weight of 676.60 g/mol. Its IUPAC name is oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide.

Molecular Properties

Compound Nameoxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide
PubChem CID162450833
Molecular FormulaC44H28N4OTi-4
Molecular Weight676.60 g/mol
Exact Mass676.18
IUPAC Nameoxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide
SMILESO=[Ti].c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)/C(c3ccccc3)=c3/cc/c([n-]3)=C(\c3ccccc3)c3ccc2[n-]3)cc1
InChIInChI=1S/C44H28N4.O.Ti/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;;/q-4;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;
InChIKeyAYOZFHCQYIYLNL-YKKPBKTHSA-N
XLogP4.70
TPSA73.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide?
The IUPAC name of oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide (CID 162450833) is oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide.
What is the SMILES notation for oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide?
The canonical SMILES for oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide is O=[Ti].c1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)/C(c3ccccc3)=c3/cc/c([n-]3)=C(\c3ccccc3)c3ccc2[n-]3)cc1.
What is the InChIKey of oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide?
The InChIKey is AYOZFHCQYIYLNL-YKKPBKTHSA-N. The full InChI is InChI=1S/C44H28N4.O.Ti/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28H;;/q-4;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;.
What are the key properties of oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide?
oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide has a molecular weight of 676.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxotitanium;(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenylporphyrin-21,22,23,24-tetraide is sourced from PubChem (CID 162450833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).