8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin

C47H34N4 — CID 174998207

IUPAC8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin
SMILESCC1=CC2=N/C1=C(/C)C1=N/C(=C(/c3ccccc3)C3=N/C(=C\C4=N/C(=C\2)C=C4)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1C
InChIInChI=1S/C47H34N4/c1-29-26-38-27-36-24-25-37(48-36)28-39-41(33-18-10-5-11-19-33)42(34-20-12-6-13-21-34)47(50-39)43(35-22-14-7-15-23-35)46-40(32-16-8-4-9-17-32)30(2)45(51-46)31(3)44(29)49-38/h4-28H,1-3H3/b36-27-,37-28-,38-27-,39-28-,44-31-,45-31-,46-43-,47-43-
InChIKeyVYEWKBISWQPOLW-COMSWCMDSA-N
MW654.82 g/mol
LogP10.86
Rot. Bonds4

About 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin

8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin (PubChem CID 174998207) has the molecular formula C47H34N4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin.

Molecular Properties

Compound Name8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin
PubChem CID174998207
Molecular FormulaC47H34N4
Molecular Weight654.82 g/mol
Exact Mass654.28
IUPAC Name8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin
SMILESCC1=CC2=N/C1=C(/C)C1=N/C(=C(/c3ccccc3)C3=N/C(=C\C4=N/C(=C\2)C=C4)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1C
InChIInChI=1S/C47H34N4/c1-29-26-38-27-36-24-25-37(48-36)28-39-41(33-18-10-5-11-19-33)42(34-20-12-6-13-21-34)47(50-39)43(35-22-14-7-15-23-35)46-40(32-16-8-4-9-17-32)30(2)45(51-46)31(3)44(29)49-38/h4-28H,1-3H3/b36-27-,37-28-,38-27-,39-28-,44-31-,45-31-,46-43-,47-43-
InChIKeyVYEWKBISWQPOLW-COMSWCMDSA-N
XLogP10.86
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 510.86
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 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin?
The IUPAC name of 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin (CID 174998207) is 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin.
What is the SMILES notation for 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin?
The canonical SMILES for 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin is CC1=CC2=N/C1=C(/C)C1=N/C(=C(/c3ccccc3)C3=N/C(=C\C4=N/C(=C\2)C=C4)C(c2ccccc2)=C3c2ccccc2)C(c2ccccc2)=C1C.
What is the InChIKey of 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin?
The InChIKey is VYEWKBISWQPOLW-COMSWCMDSA-N. The full InChI is InChI=1S/C47H34N4/c1-29-26-38-27-36-24-25-37(48-36)28-39-41(33-18-10-5-11-19-33)42(34-20-12-6-13-21-34)47(50-39)43(35-22-14-7-15-23-35)46-40(32-16-8-4-9-17-32)30(2)45(51-46)31(3)44(29)49-38/h4-28H,1-3H3/b36-27-,37-28-,38-27-,39-28-,44-31-,45-31-,46-43-,47-43-.
What are the key properties of 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin?
8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin has a molecular weight of 654.82 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10,12-trimethyl-2,3,5,7-tetraphenylporphyrin is sourced from PubChem (CID 174998207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).