10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin

C41H48N4 — CID 10603602

IUPAC10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C41H48N4/c1-4-7-11-18-30-33-21-23-35(42-33)31(19-12-8-5-2)37-25-27-39(44-37)41(29-16-14-10-15-17-29)40-28-26-38(45-40)32(20-13-9-6-3)36-24-22-34(30)43-36/h10,14-17,21-28,44-45H,4-9,11-13,18-20H2,1-3H3/b33-30-,34-30-,35-31-,36-32-,37-31-,38-32-,41-39-,41-40-
InChIKeyAUQGEQHGAPBLJL-AHDNYZFXSA-N
MW596.86 g/mol
LogP11.52
Rot. Bonds13

About 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin

10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin (PubChem CID 10603602) has the molecular formula C41H48N4 and a molecular weight of 596.86 g/mol. Its IUPAC name is 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin
PubChem CID10603602
Molecular FormulaC41H48N4
Molecular Weight596.86 g/mol
Exact Mass596.39
IUPAC Name10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C41H48N4/c1-4-7-11-18-30-33-21-23-35(42-33)31(19-12-8-5-2)37-25-27-39(44-37)41(29-16-14-10-15-17-29)40-28-26-38(45-40)32(20-13-9-6-3)36-24-22-34(30)43-36/h10,14-17,21-28,44-45H,4-9,11-13,18-20H2,1-3H3/b33-30-,34-30-,35-31-,36-32-,37-31-,38-32-,41-39-,41-40-
InChIKeyAUQGEQHGAPBLJL-AHDNYZFXSA-N
XLogP11.52
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin?
The IUPAC name of 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin (CID 10603602) is 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin?
The canonical SMILES for 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin is CCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin?
The InChIKey is AUQGEQHGAPBLJL-AHDNYZFXSA-N. The full InChI is InChI=1S/C41H48N4/c1-4-7-11-18-30-33-21-23-35(42-33)31(19-12-8-5-2)37-25-27-39(44-37)41(29-16-14-10-15-17-29)40-28-26-38(45-40)32(20-13-9-6-3)36-24-22-34(30)43-36/h10,14-17,21-28,44-45H,4-9,11-13,18-20H2,1-3H3/b33-30-,34-30-,35-31-,36-32-,37-31-,38-32-,41-39-,41-40-.
What are the key properties of 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin?
10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin has a molecular weight of 596.86 g/mol, XLogP of 11.52, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,20-tripentyl-5-phenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10603602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).