4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline

C44H36N8 — CID 91082782

IUPAC4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
SMILESNc1ccc(C2=C3C=CC(=N3)C(c3ccc(N)cc3)=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,41,49-51H,45-48H2
InChIKeyLDMRIPLUCXNVQB-UHFFFAOYSA-N
MW676.83 g/mol
LogP6.41
Rot. Bonds4

About 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline

4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline (PubChem CID 91082782) has the molecular formula C44H36N8 and a molecular weight of 676.83 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
PubChem CID91082782
Molecular FormulaC44H36N8
Molecular Weight676.83 g/mol
Exact Mass676.31
IUPAC Name4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
SMILESNc1ccc(C2=C3C=CC(=N3)C(c3ccc(N)cc3)=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,41,49-51H,45-48H2
InChIKeyLDMRIPLUCXNVQB-UHFFFAOYSA-N
XLogP6.41
TPSA163.81 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 56.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099
5,10,15,20,22-pentakis-phenyl-21,23-dihydro-5H-porphyrin
CID 135534838
(5Z,9Z,19Z)-5,10,15,20-tetraphenyl-1,15,22,23-tetrahydroporphyrin
CID 59103322
(10Z,14Z,19Z)-5,10,15,20-tetrakis(4,6-dichloropyrimidin-5-yl)-5,21,22,23-tetrahydroporphyrin
CID 11170497
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
CID 136901766
4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
(2Z,6Z,11Z)-2,7,12,17-tetraphenyl-21,22-dioxa-23,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13,15,18-decaene
CID 163197084
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
4-[10,15,20-tris(4-carboxyphenyl)-4,21,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 162272184
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline?
The IUPAC name of 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline (CID 91082782) is 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline.
What is the SMILES notation for 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline?
The canonical SMILES for 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline is Nc1ccc(C2=C3C=CC(=N3)C(c3ccc(N)cc3)=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3ccc(N)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline?
The InChIKey is LDMRIPLUCXNVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27/h1-24,41,49-51H,45-48H2.
What are the key properties of 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline?
4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline has a molecular weight of 676.83 g/mol, XLogP of 6.41, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline is sourced from PubChem (CID 91082782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).