2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin

C46H53N6+ — CID 100984077

IUPAC2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/N5C=CC(=C6C=C[NH2+]C=C6)C=C5)C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C46H52N6/c1-9-30-32(11-3)40-26-42-34(13-5)36(15-7)44(50-42)46(52-23-19-29(20-24-52)28-17-21-47-22-18-28)45-37(16-8)35(14-6)43(51-45)27-41-33(12-4)31(10-2)39(49-41)25-38(30)48-40/h17-27,47H,9-16H2,1-8H3/p+1/b38-25-,39-25-,40-26-,41-27-,42-26-,43-27-,46-44+,46-45+
InChIKeyTZUPUKIBZWPRIS-SMIBUVGLSA-O
MW689.97 g/mol
LogP10.39
Rot. Bonds9

About 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin

2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin (PubChem CID 100984077) has the molecular formula C46H53N6+ and a molecular weight of 689.97 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin
PubChem CID100984077
Molecular FormulaC46H53N6+
Molecular Weight689.97 g/mol
Exact Mass689.43
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/N5C=CC(=C6C=C[NH2+]C=C6)C=C5)C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C46H52N6/c1-9-30-32(11-3)40-26-42-34(13-5)36(15-7)44(50-42)46(52-23-19-29(20-24-52)28-17-21-47-22-18-28)45-37(16-8)35(14-6)43(51-45)27-41-33(12-4)31(10-2)39(49-41)25-38(30)48-40/h17-27,47H,9-16H2,1-8H3/p+1/b38-25-,39-25-,40-26-,41-27-,42-26-,43-27-,46-44+,46-45+
InChIKeyTZUPUKIBZWPRIS-SMIBUVGLSA-O
XLogP10.39
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.97
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin (CID 100984077) is 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(/N5C=CC(=C6C=C[NH2+]C=C6)C=C5)C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin?
The InChIKey is TZUPUKIBZWPRIS-SMIBUVGLSA-O. The full InChI is InChI=1S/C46H52N6/c1-9-30-32(11-3)40-26-42-34(13-5)36(15-7)44(50-42)46(52-23-19-29(20-24-52)28-17-21-47-22-18-28)45-37(16-8)35(14-6)43(51-45)27-41-33(12-4)31(10-2)39(49-41)25-38(30)48-40/h17-27,47H,9-16H2,1-8H3/p+1/b38-25-,39-25-,40-26-,41-27-,42-26-,43-27-,46-44+,46-45+.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin?
2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin has a molecular weight of 689.97 g/mol, XLogP of 10.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(1H-pyridin-1-ium-4-ylidene)-1-pyridinyl]porphyrin is sourced from PubChem (CID 100984077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).