(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate

C44H32N4O2Sn — CID 175455908

IUPAC(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate
SMILESO.O.[SnH]C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H27N4.2H2O.Sn.H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;/h1-26,28H;2*1H2;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;
InChIKeyGBTDYAYBDIONMX-UGECTPNSSA-N
MW767.48 g/mol
LogP7.27
Rot. Bonds4

About (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate

(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate (PubChem CID 175455908) has the molecular formula C44H32N4O2Sn and a molecular weight of 767.48 g/mol. Its IUPAC name is (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate.

Molecular Properties

Compound Name(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate
PubChem CID175455908
Molecular FormulaC44H32N4O2Sn
Molecular Weight767.48 g/mol
Exact Mass768.15
IUPAC Name(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate
SMILESO.O.[SnH]C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H27N4.2H2O.Sn.H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;/h1-26,28H;2*1H2;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;
InChIKeyGBTDYAYBDIONMX-UGECTPNSSA-N
XLogP7.27
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.48
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate?
The IUPAC name of (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate (CID 175455908) is (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate.
What is the SMILES notation for (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate?
The canonical SMILES for (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate is O.O.[SnH]C1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate?
The InChIKey is GBTDYAYBDIONMX-UGECTPNSSA-N. The full InChI is InChI=1S/C44H27N4.2H2O.Sn.H/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;;;;/h1-26,28H;2*1H2;;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;;;;.
What are the key properties of (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate?
(3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate has a molecular weight of 767.48 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,8-tetraphenylporphyrin-2-yl)-λ2-stannane;dihydrate is sourced from PubChem (CID 175455908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).