12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin

C52H33N5O2S2 — CID 136710959

IUPAC12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c(-c2cccs2)c3-c2cccs2)C=C1
InChIInChI=1S/C52H33N5O2S2/c58-57(59)41-31-40-44(32-15-5-1-6-16-32)36-25-26-38(53-36)46(34-19-9-3-10-20-34)51-48(42-23-13-29-60-42)49(43-24-14-30-61-43)52(56-51)47(35-21-11-4-12-22-35)39-28-27-37(54-39)45(50(41)55-40)33-17-7-2-8-18-33/h1-31,55-56H/b44-36-,44-40-,45-37-,46-38-,47-39-,50-45-,51-46-,52-47-
InChIKeyDMNPVWFVVOMXHU-GWYIROIOSA-N
MW824.00 g/mol
LogP14.69
Rot. Bonds7

About 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin

12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin (PubChem CID 136710959) has the molecular formula C52H33N5O2S2 and a molecular weight of 824.00 g/mol. Its IUPAC name is 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
PubChem CID136710959
Molecular FormulaC52H33N5O2S2
Molecular Weight824.00 g/mol
Exact Mass823.21
IUPAC Name12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c(-c2cccs2)c3-c2cccs2)C=C1
InChIInChI=1S/C52H33N5O2S2/c58-57(59)41-31-40-44(32-15-5-1-6-16-32)36-25-26-38(53-36)46(34-19-9-3-10-20-34)51-48(42-23-13-29-60-42)49(43-24-14-30-61-43)52(56-51)47(35-21-11-4-12-22-35)39-28-27-37(54-39)45(50(41)55-40)33-17-7-2-8-18-33/h1-31,55-56H/b44-36-,44-40-,45-37-,46-38-,47-39-,50-45-,51-46-,52-47-
InChIKeyDMNPVWFVVOMXHU-GWYIROIOSA-N
XLogP14.69
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
CID 10371773
2,7,12-tris(4-tert-butylphenyl)-4-nitro-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaene
CID 102435837
5,10,15-tris(4-methylphenyl)-3-nitro-22,23-dihydro-21H-corrin
CID 136862430
2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 137235484
5,15,20-tris(3,5-ditert-butylphenyl)-10-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10653893
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-iodophenyl)-2-nitro-21,22-dihydroporphyrin
CID 10796376
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
CID 135847921
7-nitro-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 132547396
2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136764923
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
7,14-dimethoxy-28-nitro-21,26,31,36-tetrakis(4-propan-2-ylphenyl)-37,38,39,40-tetrazanonacyclo[18.16.1.122,25.127,30.132,35.02,19.04,17.05,10.011,16]tetraconta-1(36),2(19),3,5(10),6,8,11(16),12,14,17,20,22(40),23,25,27,29,31,33,35(38)-nonadecaene
CID 136777084

Frequently Asked Questions

What is the IUPAC name of 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin?
The IUPAC name of 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin (CID 136710959) is 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin?
The canonical SMILES for 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin is O=[N+]([O-])c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(-c4ccccc4)c4nc(c2-c2ccccc2)C=C4)c(-c2cccs2)c3-c2cccs2)C=C1.
What is the InChIKey of 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin?
The InChIKey is DMNPVWFVVOMXHU-GWYIROIOSA-N. The full InChI is InChI=1S/C52H33N5O2S2/c58-57(59)41-31-40-44(32-15-5-1-6-16-32)36-25-26-38(53-36)46(34-19-9-3-10-20-34)51-48(42-23-13-29-60-42)49(43-24-14-30-61-43)52(56-51)47(35-21-11-4-12-22-35)39-28-27-37(54-39)45(50(41)55-40)33-17-7-2-8-18-33/h1-31,55-56H/b44-36-,44-40-,45-37-,46-38-,47-39-,50-45-,51-46-,52-47-.
What are the key properties of 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin?
12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin has a molecular weight of 824.00 g/mol, XLogP of 14.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitro-5,10,15,20-tetraphenyl-2,3-dithiophen-2-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136710959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).