2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C46H31N5O2 — CID 137235484

IUPAC2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])C=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C46H31N5O2/c52-51(53)28-27-34-29-41-44(32-17-9-3-10-18-32)39-24-23-37(48-39)42(30-13-5-1-6-14-30)35-21-22-36(47-35)43(31-15-7-2-8-16-31)38-25-26-40(49-38)45(46(34)50-41)33-19-11-4-12-20-33/h1-29,47,50H/b28-27?,42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-
InChIKeyFTCHTHGKFHOVCX-KTULWEGOSA-N
MW685.79 g/mol
LogP11.57
Rot. Bonds6

About 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 137235484) has the molecular formula C46H31N5O2 and a molecular weight of 685.79 g/mol. Its IUPAC name is 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID137235484
Molecular FormulaC46H31N5O2
Molecular Weight685.79 g/mol
Exact Mass685.25
IUPAC Name2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])C=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C46H31N5O2/c52-51(53)28-27-34-29-41-44(32-17-9-3-10-18-32)39-24-23-37(48-39)42(30-13-5-1-6-14-30)35-21-22-36(47-35)43(31-15-7-2-8-16-31)38-25-26-40(49-38)45(46(34)50-41)33-19-11-4-12-20-33/h1-29,47,50H/b28-27?,42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-
InChIKeyFTCHTHGKFHOVCX-KTULWEGOSA-N
XLogP11.57
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 511.57
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

5,10,15,20-tetraphenyl-2-[(E)-2-thiophen-3-ylethenyl]-21,23-dihydroporphyrin
CID 135458064
CID 169095894
CID 169095894
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carbaldehyde
CID 136824553
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
5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]-21,23-dihydroporphyrin
CID 146020180
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
14,19,24-triphenyl-12,28,29,30-tetrazaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,10,13(31),14,16,18(30),19,21,23,25(28),26-tetradecaen-9-one
CID 136677028
2-(4-bromophenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 154013194
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
CID 175208777
CID 175208777

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 137235484) is 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is O=[N+]([O-])C=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.
What is the InChIKey of 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is FTCHTHGKFHOVCX-KTULWEGOSA-N. The full InChI is InChI=1S/C46H31N5O2/c52-51(53)28-27-34-29-41-44(32-17-9-3-10-18-32)39-24-23-37(48-39)42(30-13-5-1-6-14-30)35-21-22-36(47-35)43(31-15-7-2-8-16-31)38-25-26-40(49-38)45(46(34)50-41)33-19-11-4-12-20-33/h1-29,47,50H/b28-27?,42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-.
What are the key properties of 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 685.79 g/mol, XLogP of 11.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroethenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 137235484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).