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

C44H31N5 — CID 135423398

IUPAC4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline
SMILESNc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H31N5/c45-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,45H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyNSCOPASYOISSAC-LWQDQPMZSA-N
MW629.77 g/mol
LogP10.91
Rot. Bonds4

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

4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline (PubChem CID 135423398) has the molecular formula C44H31N5 and a molecular weight of 629.77 g/mol. Its IUPAC name is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline.

Molecular Properties

Compound Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline
PubChem CID135423398
Molecular FormulaC44H31N5
Molecular Weight629.77 g/mol
Exact Mass629.26
IUPAC Name4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline
SMILESNc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H31N5/c45-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,45H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyNSCOPASYOISSAC-LWQDQPMZSA-N
XLogP10.91
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 510.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline?
The IUPAC name of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline (CID 135423398) is 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline.
What is the SMILES notation for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline?
The canonical SMILES for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline is Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline?
The InChIKey is NSCOPASYOISSAC-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H31N5/c45-32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,45H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline?
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline has a molecular weight of 629.77 g/mol, XLogP of 10.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)aniline is sourced from PubChem (CID 135423398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).