4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

C53H51N5O9 — CID 91061153

IUPAC4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
SMILESCOc1cc(OC)c(C2=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3c(OC)cc(OC)cc3OC)=c3ccc([nH]3)=C(c3c(OC)cc(OC)cc3OC)c3ccc2[nH]3)c(OC)c1
InChIInChI=1S/C53H51N5O9/c1-59-30-22-41(62-4)51(42(23-30)63-5)48-35-16-14-33(55-35)47(28-10-12-29(54)13-11-28)34-15-17-36(56-34)49(52-43(64-6)24-31(60-2)25-44(52)65-7)38-19-21-40(58-38)50(39-20-18-37(48)57-39)53-45(66-8)26-32(61-3)27-46(53)67-9/h10-27,55-58H,54H2,1-9H3
InChIKeyIZHJJTGWPHDCOH-UHFFFAOYSA-N
MW902.02 g/mol
LogP5.96
Rot. Bonds13

About 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (PubChem CID 91061153) has the molecular formula C53H51N5O9 and a molecular weight of 902.02 g/mol. Its IUPAC name is 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.

Molecular Properties

Compound Name4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
PubChem CID91061153
Molecular FormulaC53H51N5O9
Molecular Weight902.02 g/mol
Exact Mass901.37
IUPAC Name4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
SMILESCOc1cc(OC)c(C2=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3c(OC)cc(OC)cc3OC)=c3ccc([nH]3)=C(c3c(OC)cc(OC)cc3OC)c3ccc2[nH]3)c(OC)c1
InChIInChI=1S/C53H51N5O9/c1-59-30-22-41(62-4)51(42(23-30)63-5)48-35-16-14-33(55-35)47(28-10-12-29(54)13-11-28)34-15-17-36(56-34)49(52-43(64-6)24-31(60-2)25-44(52)65-7)38-19-21-40(58-38)50(39-20-18-37(48)57-39)53-45(66-8)26-32(61-3)27-46(53)67-9/h10-27,55-58H,54H2,1-9H3
InChIKeyIZHJJTGWPHDCOH-UHFFFAOYSA-N
XLogP5.96
TPSA172.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
5,10,15-Triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135508181
21H,23H-Porphine, 5,10,15,20-tetrakis(2-methoxyphenyl)-
CID 135471660
5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)porphyrin
CID 135542238
3-(2,4-dimethoxyphenyl)-2-methyl-4,5-diphenyl-1H-pyrrole
CID 44267789
5,10,15-Tris(4-methoxyphenyl)-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135446094
3-[(2,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4177081
5,10,15,20-Tetra(3,4,5-trimethoxyphenyl)-21H,23H-porphine
CID 135410161
(5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(2,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 135542236
meso-Tetra(2,6-dimethoxyphenyl) porphine
CID 135542237

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The IUPAC name of 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (CID 91061153) is 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.
What is the SMILES notation for 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The canonical SMILES for 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is COc1cc(OC)c(C2=c3ccc([nH]3)=C(c3ccc(N)cc3)c3ccc([nH]3)C(c3c(OC)cc(OC)cc3OC)=c3ccc([nH]3)=C(c3c(OC)cc(OC)cc3OC)c3ccc2[nH]3)c(OC)c1.
What is the InChIKey of 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
The InChIKey is IZHJJTGWPHDCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N5O9/c1-59-30-22-41(62-4)51(42(23-30)63-5)48-35-16-14-33(55-35)47(28-10-12-29(54)13-11-28)34-15-17-36(56-34)49(52-43(64-6)24-31(60-2)25-44(52)65-7)38-19-21-40(58-38)50(39-20-18-37(48)57-39)53-45(66-8)26-32(61-3)27-46(53)67-9/h10-27,55-58H,54H2,1-9H3.
What are the key properties of 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?
4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline has a molecular weight of 902.02 g/mol, XLogP of 5.96, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(2,4,6-trimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is sourced from PubChem (CID 91061153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).