2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin

C44H44N4 — CID 66894192

IUPAC2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin
SMILESC=CCC1=C(CC=C)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC=C)C5=N/C(=C(/CC=C)C1=N2)C(CC=C)=C5CC=C)C(CC=C)=C4CC=C)C=C3
InChIInChI=1S/C44H44N4/c1-9-17-31-33(19-11-3)41-37(23-15-7)43-35(21-13-5)36(22-14-6)44(48-43)38(24-16-8)42-34(20-12-4)32(18-10-2)40(47-42)28-30-26-25-29(45-30)27-39(31)46-41/h9-16,25-28H,1-8,17-24H2/b29-27-,30-28-,39-27-,40-28-,41-37-,42-38-,43-37-,44-38-
InChIKeyUYNVDDIAVSBDDZ-LFVZFSQMSA-N
MW628.86 g/mol
LogP11.15
Rot. Bonds16

About 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin

2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin (PubChem CID 66894192) has the molecular formula C44H44N4 and a molecular weight of 628.86 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin
PubChem CID66894192
Molecular FormulaC44H44N4
Molecular Weight628.86 g/mol
Exact Mass628.36
IUPAC Name2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin
SMILESC=CCC1=C(CC=C)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC=C)C5=N/C(=C(/CC=C)C1=N2)C(CC=C)=C5CC=C)C(CC=C)=C4CC=C)C=C3
InChIInChI=1S/C44H44N4/c1-9-17-31-33(19-11-3)41-37(23-15-7)43-35(21-13-5)36(22-14-6)44(48-43)38(24-16-8)42-34(20-12-4)32(18-10-2)40(47-42)28-30-26-25-29(45-30)27-39(31)46-41/h9-16,25-28H,1-8,17-24H2/b29-27-,30-28-,39-27-,40-28-,41-37-,42-38-,43-37-,44-38-
InChIKeyUYNVDDIAVSBDDZ-LFVZFSQMSA-N
XLogP11.15
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin?
The IUPAC name of 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin (CID 66894192) is 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin is C=CCC1=C(CC=C)/C2=C/C3=N/C(=C\C4=N/C(=C(/CC=C)C5=N/C(=C(/CC=C)C1=N2)C(CC=C)=C5CC=C)C(CC=C)=C4CC=C)C=C3.
What is the InChIKey of 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin?
The InChIKey is UYNVDDIAVSBDDZ-LFVZFSQMSA-N. The full InChI is InChI=1S/C44H44N4/c1-9-17-31-33(19-11-3)41-37(23-15-7)43-35(21-13-5)36(22-14-6)44(48-43)38(24-16-8)42-34(20-12-4)32(18-10-2)40(47-42)28-30-26-25-29(45-30)27-39(31)46-41/h9-16,25-28H,1-8,17-24H2/b29-27-,30-28-,39-27-,40-28-,41-37-,42-38-,43-37-,44-38-.
What are the key properties of 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin?
2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin has a molecular weight of 628.86 g/mol, XLogP of 11.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13-octakis(prop-2-enyl)porphyrin is sourced from PubChem (CID 66894192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).