3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile

C45H29N5 — CID 136695460

IUPAC3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H29N5/c46-28-29-11-10-18-33(27-29)45-40-25-23-38(49-40)43(31-14-6-2-7-15-31)36-21-19-34(47-36)42(30-12-4-1-5-13-30)35-20-22-37(48-35)44(32-16-8-3-9-17-32)39-24-26-41(45)50-39/h1-27,47,50H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyYGMXAXXLSOFOKD-HIXPDHBDSA-N
MW639.76 g/mol
LogP11.20
Rot. Bonds4

About 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile

3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile (PubChem CID 136695460) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
PubChem CID136695460
Molecular FormulaC45H29N5
Molecular Weight639.76 g/mol
Exact Mass639.24
IUPAC Name3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H29N5/c46-28-29-11-10-18-33(27-29)45-40-25-23-38(49-40)43(31-14-6-2-7-15-31)36-21-19-34(47-36)42(30-12-4-1-5-13-30)35-20-22-37(48-35)44(32-16-8-3-9-17-32)39-24-26-41(45)50-39/h1-27,47,50H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyYGMXAXXLSOFOKD-HIXPDHBDSA-N
XLogP11.20
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin
CID 135870605
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354

Frequently Asked Questions

What is the IUPAC name of 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The IUPAC name of 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile (CID 136695460) is 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile.
What is the SMILES notation for 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The canonical SMILES for 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile is N#Cc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
The InChIKey is YGMXAXXLSOFOKD-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H29N5/c46-28-29-11-10-18-33(27-29)45-40-25-23-38(49-40)43(31-14-6-2-7-15-31)36-21-19-34(47-36)42(30-12-4-1-5-13-30)35-20-22-37(48-35)44(32-16-8-3-9-17-32)39-24-26-41(45)50-39/h1-27,47,50H/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile?
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile has a molecular weight of 639.76 g/mol, XLogP of 11.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile is sourced from PubChem (CID 136695460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).