2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

C44H25Br4N5O2 — CID 136764923

IUPAC2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c2c(Br)c5Br)C=C4)C=C3)cc1
InChIInChI=1S/C44H25Br4N5O2/c45-37-38(46)42-35(26-14-8-3-9-15-26)31-22-23-32(50-31)36(27-16-18-28(19-17-27)53(54)55)44-40(48)39(47)43(52-44)34(25-12-6-2-7-13-25)30-21-20-29(49-30)33(41(37)51-42)24-10-4-1-5-11-24/h1-23,51-52H/b33-29-,34-30-,35-31-,36-32-,41-33-,42-35-,43-34-,44-36-
InChIKeyFMZHNRAWAFTQEL-QLCXEPOMSA-N
MW975.33 g/mol
LogP14.28
Rot. Bonds5

About 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 136764923) has the molecular formula C44H25Br4N5O2 and a molecular weight of 975.33 g/mol. Its IUPAC name is 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID136764923
Molecular FormulaC44H25Br4N5O2
Molecular Weight975.33 g/mol
Exact Mass970.87
IUPAC Name2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c2c(Br)c5Br)C=C4)C=C3)cc1
InChIInChI=1S/C44H25Br4N5O2/c45-37-38(46)42-35(26-14-8-3-9-15-26)31-22-23-32(50-31)36(27-16-18-28(19-17-27)53(54)55)44-40(48)39(47)43(52-44)34(25-12-6-2-7-13-25)30-21-20-29(49-30)33(41(37)51-42)24-10-4-1-5-11-24/h1-23,51-52H/b33-29-,34-30-,35-31-,36-32-,41-33-,42-35-,43-34-,44-36-
InChIKeyFMZHNRAWAFTQEL-QLCXEPOMSA-N
XLogP14.28
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.33
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 132547396
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
CID 136683340
9-nitro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 136722397
5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
CID 141330427
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135445297
5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin
CID 135540976
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779

Frequently Asked Questions

What is the IUPAC name of 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 136764923) is 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4[nH]c(c(Br)c4Br)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5[nH]c2c(Br)c5Br)C=C4)C=C3)cc1.
What is the InChIKey of 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is FMZHNRAWAFTQEL-QLCXEPOMSA-N. The full InChI is InChI=1S/C44H25Br4N5O2/c45-37-38(46)42-35(26-14-8-3-9-15-26)31-22-23-32(50-31)36(27-16-18-28(19-17-27)53(54)55)44-40(48)39(47)43(52-44)34(25-12-6-2-7-13-25)30-21-20-29(49-30)33(41(37)51-42)24-10-4-1-5-11-24/h1-23,51-52H/b33-29-,34-30-,35-31-,36-32-,41-33-,42-35-,43-34-,44-36-.
What are the key properties of 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 975.33 g/mol, XLogP of 14.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).