4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline

C38H25N5S3 — CID 135847921

IUPAC4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
SMILESNc1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H25N5S3/c39-23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-44-32)28-15-17-30(42-28)38(34-6-3-21-46-34)31-18-16-29(43-31)37(33-5-2-20-45-33)27-14-12-25(35)41-27/h1-21,40,43H,39H2/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyANOVTGUHBXPHFY-XXUAURMFSA-N
MW647.85 g/mol
LogP11.09
Rot. Bonds4

About 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline

4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline (PubChem CID 135847921) has the molecular formula C38H25N5S3 and a molecular weight of 647.85 g/mol. Its IUPAC name is 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline.

Molecular Properties

Compound Name4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
PubChem CID135847921
Molecular FormulaC38H25N5S3
Molecular Weight647.85 g/mol
Exact Mass647.13
IUPAC Name4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
SMILESNc1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H25N5S3/c39-23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-44-32)28-15-17-30(42-28)38(34-6-3-21-46-34)31-18-16-29(43-31)37(33-5-2-20-45-33)27-14-12-25(35)41-27/h1-21,40,43H,39H2/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyANOVTGUHBXPHFY-XXUAURMFSA-N
XLogP11.09
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 511.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
CID 10371773
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 137314525
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzene-1,3-diamine
CID 176998905
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline?
The IUPAC name of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline (CID 135847921) is 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline.
What is the SMILES notation for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline?
The canonical SMILES for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline is Nc1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline?
The InChIKey is ANOVTGUHBXPHFY-XXUAURMFSA-N. The full InChI is InChI=1S/C38H25N5S3/c39-23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-44-32)28-15-17-30(42-28)38(34-6-3-21-46-34)31-18-16-29(43-31)37(33-5-2-20-45-33)27-14-12-25(35)41-27/h1-21,40,43H,39H2/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+.
What are the key properties of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline?
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline has a molecular weight of 647.85 g/mol, XLogP of 11.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline is sourced from PubChem (CID 135847921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).