4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile

C45H27N5 — CID 175246960

IUPAC4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile
SMILESN#Cc1ccc(/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/C45H27N5/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/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyPTDRKWXXFXWTDW-HIXPDHBDSA-N
MW637.75 g/mol
LogP9.56
Rot. Bonds4

About 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile

4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile (PubChem CID 175246960) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile
PubChem CID175246960
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile
SMILESN#Cc1ccc(/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/C45H27N5/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/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyPTDRKWXXFXWTDW-HIXPDHBDSA-N
XLogP9.56
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile?
The IUPAC name of 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile (CID 175246960) is 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile.
What is the SMILES notation for 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile?
The canonical SMILES for 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile is N#Cc1ccc(/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)benzonitrile?
The InChIKey is PTDRKWXXFXWTDW-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H27N5/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/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)benzonitrile?
4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile has a molecular weight of 637.75 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenylporphyrin-5-yl)benzonitrile is sourced from PubChem (CID 175246960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).