[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine

C45H31N5 — CID 68871391

IUPAC[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
SMILESNCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C45H31N5/c46-28-29-16-18-33(19-17-29)45-40-26-24-38(49-40)43(31-12-6-2-7-13-31)36-22-20-34(47-36)42(30-10-4-1-5-11-30)35-21-23-37(48-35)44(32-14-8-3-9-15-32)39-25-27-41(45)50-39/h1-27H,28,46H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyBOJQNFGJWJVCLF-HIXPDHBDSA-N
MW641.78 g/mol
LogP9.15
Rot. Bonds5

About [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine

[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine (PubChem CID 68871391) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
PubChem CID68871391
Molecular FormulaC45H31N5
Molecular Weight641.78 g/mol
Exact Mass641.26
IUPAC Name[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine
SMILESNCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C45H31N5/c46-28-29-16-18-33(19-17-29)45-40-26-24-38(49-40)43(31-12-6-2-7-13-31)36-22-20-34(47-36)42(30-10-4-1-5-11-30)35-21-23-37(48-35)44(32-14-8-3-9-15-32)39-25-27-41(45)50-39/h1-27H,28,46H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyBOJQNFGJWJVCLF-HIXPDHBDSA-N
XLogP9.15
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine?
The IUPAC name of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine (CID 68871391) is [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine.
What is the SMILES notation for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine?
The canonical SMILES for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine is NCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine?
The InChIKey is BOJQNFGJWJVCLF-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H31N5/c46-28-29-16-18-33(19-17-29)45-40-26-24-38(49-40)43(31-12-6-2-7-13-31)36-22-20-34(47-36)42(30-10-4-1-5-11-30)35-21-23-37(48-35)44(32-14-8-3-9-15-32)39-25-27-41(45)50-39/h1-27H,28,46H2/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine?
[4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine has a molecular weight of 641.78 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10,15,20-triphenylporphyrin-5-yl)phenyl]methanamine is sourced from PubChem (CID 68871391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).