3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline

C38H27N5 — CID 152611661

IUPAC3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
SMILESNc1cccc(-c2cc3cc4nc(cc5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c2[nH]3)C=C5)C=C4)c1
InChIInChI=1S/C38H27N5/c39-27-13-7-12-26(20-27)32-23-31-22-29-15-14-28(40-29)21-30-16-17-33(41-30)36(24-8-3-1-4-9-24)34-18-19-35(43-34)37(38(32)42-31)25-10-5-2-6-11-25/h1-23,41-42H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-
InChIKeyYZQMVKIZDPZJSE-DOFDRCBOSA-N
MW553.67 g/mol
LogP9.24
Rot. Bonds3

About 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline

3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline (PubChem CID 152611661) has the molecular formula C38H27N5 and a molecular weight of 553.67 g/mol. Its IUPAC name is 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline.

Molecular Properties

Compound Name3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
PubChem CID152611661
Molecular FormulaC38H27N5
Molecular Weight553.67 g/mol
Exact Mass553.23
IUPAC Name3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline
SMILESNc1cccc(-c2cc3cc4nc(cc5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c2[nH]3)C=C5)C=C4)c1
InChIInChI=1S/C38H27N5/c39-27-13-7-12-26(20-27)32-23-31-22-29-15-14-28(40-29)21-30-16-17-33(41-30)36(24-8-3-1-4-9-24)34-18-19-35(43-34)37(38(32)42-31)25-10-5-2-6-11-25/h1-23,41-42H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-
InChIKeyYZQMVKIZDPZJSE-DOFDRCBOSA-N
XLogP9.24
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

gold;2,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 174635245
4-(10,20-diphenyl-21,23-dihydroporphyrin-2-yl)phenol
CID 151835088
2-(4-ethynylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin
CID 175496055
2-(10-phenyl-21,23-dihydroporphyrin-5-yl)aniline
CID 141332732
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
CID 175045676
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
7-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)-2,12-diphenyl-21,23-dihydroporphyrin
CID 136693637
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
tributyl-[3-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenyl]stannane
CID 135873665

Frequently Asked Questions

What is the IUPAC name of 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline?
The IUPAC name of 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline (CID 152611661) is 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline.
What is the SMILES notation for 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline?
The canonical SMILES for 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline is Nc1cccc(-c2cc3cc4nc(cc5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c2[nH]3)C=C5)C=C4)c1.
What is the InChIKey of 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline?
The InChIKey is YZQMVKIZDPZJSE-DOFDRCBOSA-N. The full InChI is InChI=1S/C38H27N5/c39-27-13-7-12-26(20-27)32-23-31-22-29-15-14-28(40-29)21-30-16-17-33(41-30)36(24-8-3-1-4-9-24)34-18-19-35(43-34)37(38(32)42-31)25-10-5-2-6-11-25/h1-23,41-42H,39H2/b28-21-,29-22-,30-21-,31-22-,36-33-,36-34-,37-35-,38-37-.
What are the key properties of 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline?
3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline has a molecular weight of 553.67 g/mol, XLogP of 9.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15,20-diphenyl-21,23-dihydroporphyrin-2-yl)aniline is sourced from PubChem (CID 152611661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).