4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline

C41H30N8 — CID 91014763

IUPAC4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline
SMILESNc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C41H30N8/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,42H2
InChIKeyCIFXDXJTKJADGR-UHFFFAOYSA-N
MW634.75 g/mol
LogP4.07
Rot. Bonds4

About 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline

4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline (PubChem CID 91014763) has the molecular formula C41H30N8 and a molecular weight of 634.75 g/mol. Its IUPAC name is 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline.

Molecular Properties

Compound Name4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline
PubChem CID91014763
Molecular FormulaC41H30N8
Molecular Weight634.75 g/mol
Exact Mass634.26
IUPAC Name4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline
SMILESNc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C41H30N8/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,42H2
InChIKeyCIFXDXJTKJADGR-UHFFFAOYSA-N
XLogP4.07
TPSA127.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.75
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
10,20-Bis(1-methylpyridin-1-ium-4-yl)-5,15-diphenyl-21,22-dihydroporphyrin diiodide
CID 136026482
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-phenylamine
CID 19072347
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-phenylamine
CID 44323725
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
CID 73211825
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)-21,23H-porphyrin tetrachloride
CID 135509775
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
2H,6H-Pyrido(1'',2'':3',4')imidazo(1',5':1,2)pyrido(3,4-b)indole, 1,3,4,8,9,14,14b,14c-octahydro-6-(4-pyridinyl)-
CID 364738

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline?
The IUPAC name of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline (CID 91014763) is 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline.
What is the SMILES notation for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline?
The canonical SMILES for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline is Nc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline?
The InChIKey is CIFXDXJTKJADGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N8/c42-29-3-1-25(2-4-29)38-30-5-7-32(46-30)39(26-13-19-43-20-14-26)34-9-11-36(48-34)41(28-17-23-45-24-18-28)37-12-10-35(49-37)40(27-15-21-44-22-16-27)33-8-6-31(38)47-33/h1-24,46-49H,42H2.
What are the key properties of 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline?
4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline has a molecular weight of 634.75 g/mol, XLogP of 4.07, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl)aniline is sourced from PubChem (CID 91014763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).