N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine

C46H32F3N5O — CID 136650285

IUPACN-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine
SMILESON=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H32F3N5O/c47-46(48,49)45(54-55)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53,55H
InChIKeyZSSDGRSITIPMQS-UHFFFAOYSA-N
MW727.79 g/mol
LogP7.04
Rot. Bonds5

About N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine

N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine (PubChem CID 136650285) has the molecular formula C46H32F3N5O and a molecular weight of 727.79 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine
PubChem CID136650285
Molecular FormulaC46H32F3N5O
Molecular Weight727.79 g/mol
Exact Mass727.26
IUPAC NameN-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine
SMILESON=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H32F3N5O/c47-46(48,49)45(54-55)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53,55H
InChIKeyZSSDGRSITIPMQS-UHFFFAOYSA-N
XLogP7.04
TPSA95.75 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 57.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

iron(3+);5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin;trichloride
CID 159454747
2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
CID 91265450
5-(4-ethynylphenyl)-10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin
CID 123167588
2-[3-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethanol
CID 123266108
(NZ)-N-[1-(2,4-dimethylphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674532
5-(4-methylphenyl)-10-phenyl-15,20-dipyridin-3-yl-21,22,23,24-tetrahydroporphyrin
CID 90850065
2-[[4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoyl]amino]acetic acid
CID 123167281
3,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5,10,15-trisulfonic acid
CID 54248399
5-(4-methylphenyl)-10,15,20-tripyridin-4-yl-21,22,23,24-tetrahydroporphyrin
CID 91460206
(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
CID 101041743
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
[4-[10,15,20-tris(4-phosphonophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]phosphonic acid
CID 57074987

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine (CID 136650285) is N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine is ON=C(c1cc2[nH]c1C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)c1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine?
The InChIKey is ZSSDGRSITIPMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F3N5O/c47-46(48,49)45(54-55)32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(51-37)40(28-13-5-1-6-14-28)33-21-22-34(50-33)41(29-15-7-2-8-16-29)36-25-26-38(52-36)43(44(32)53-39)31-19-11-4-12-20-31/h1-27,50-53,55H.
What are the key properties of N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine?
N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine has a molecular weight of 727.79 g/mol, XLogP of 7.04, 5 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-(5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 136650285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).