1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane

C44H54N6Si — CID 87940371

IUPAC1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane
SMILESC#CC(/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2)[Si](C)(C)C
InChIInChI=1S/C44H54N6Si/c1-8-11-13-15-17-19-31-33-21-25-37(46-33)42(41(10-3)51(5,6)7)38-26-22-34(47-38)32(20-18-16-14-12-9-2)36-24-28-40(49-36)43(39-27-23-35(31)48-39)44-45-29-30-50(44)4/h3,21-30,41H,8-9,11-20H2,1-2,4-7H3/b33-31-,34-32-,35-31-,36-32-,42-37+,42-38+,43-39+,43-40+
InChIKeyCGTIWJIMXBVLEK-PRAUSDEWSA-N
MW695.04 g/mol
LogP11.01
Rot. Bonds15

About 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane

1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane (PubChem CID 87940371) has the molecular formula C44H54N6Si and a molecular weight of 695.04 g/mol. Its IUPAC name is 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane.

Molecular Properties

Compound Name1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane
PubChem CID87940371
Molecular FormulaC44H54N6Si
Molecular Weight695.04 g/mol
Exact Mass694.42
IUPAC Name1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane
SMILESC#CC(/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2)[Si](C)(C)C
InChIInChI=1S/C44H54N6Si/c1-8-11-13-15-17-19-31-33-21-25-37(46-33)42(41(10-3)51(5,6)7)38-26-22-34(47-38)32(20-18-16-14-12-9-2)36-24-28-40(49-36)43(39-27-23-35(31)48-39)44-45-29-30-50(44)4/h3,21-30,41H,8-9,11-20H2,1-2,4-7H3/b33-31-,34-32-,35-31-,36-32-,42-37+,42-38+,43-39+,43-40+
InChIKeyCGTIWJIMXBVLEK-PRAUSDEWSA-N
XLogP11.01
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.04
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane?
The IUPAC name of 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane (CID 87940371) is 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane.
What is the SMILES notation for 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane?
The canonical SMILES for 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane is C#CC(/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2)[Si](C)(C)C.
What is the InChIKey of 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane?
The InChIKey is CGTIWJIMXBVLEK-PRAUSDEWSA-N. The full InChI is InChI=1S/C44H54N6Si/c1-8-11-13-15-17-19-31-33-21-25-37(46-33)42(41(10-3)51(5,6)7)38-26-22-34(47-38)32(20-18-16-14-12-9-2)36-24-28-40(49-36)43(39-27-23-35(31)48-39)44-45-29-30-50(44)4/h3,21-30,41H,8-9,11-20H2,1-2,4-7H3/b33-31-,34-32-,35-31-,36-32-,42-37+,42-38+,43-39+,43-40+.
What are the key properties of 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane?
1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane has a molecular weight of 695.04 g/mol, XLogP of 11.01, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane is sourced from PubChem (CID 87940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).