2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin

C32H32N4 — CID 67850296

IUPAC2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4C=C)C(C)=C3CC
InChIInChI=1S/C32H32N4/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25/h9,12-16H,1,4,10-11H2,2-3,5-8H3/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
InChIKeyOMFKLWBRXRYEBI-GCISPZHASA-N
MW472.64 g/mol
LogP7.81
Rot. Bonds4

About 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin

2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin (PubChem CID 67850296) has the molecular formula C32H32N4 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin.

Molecular Properties

Compound Name2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin
PubChem CID67850296
Molecular FormulaC32H32N4
Molecular Weight472.64 g/mol
Exact Mass472.26
IUPAC Name2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4C=C)C(C)=C3CC
InChIInChI=1S/C32H32N4/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25/h9,12-16H,1,4,10-11H2,2-3,5-8H3/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-
InChIKeyOMFKLWBRXRYEBI-GCISPZHASA-N
XLogP7.81
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin?
The IUPAC name of 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin (CID 67850296) is 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin.
What is the SMILES notation for 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin?
The canonical SMILES for 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin is C=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4C=C)C(C)=C3CC.
What is the InChIKey of 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin?
The InChIKey is OMFKLWBRXRYEBI-GCISPZHASA-N. The full InChI is InChI=1S/C32H32N4/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25/h9,12-16H,1,4,10-11H2,2-3,5-8H3/b25-14-,26-13-,27-16-,28-15-,29-13-,30-14-,31-15-,32-16-.
What are the key properties of 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin?
2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin has a molecular weight of 472.64 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(ethenyl)-7,17-diethyl-3,8,13,18-tetramethylporphyrin is sourced from PubChem (CID 67850296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).