1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin

C50H60F6N4 — CID 152744726

IUPAC1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
SMILESCCC1=C(CC)C2(CC)NC1(CC)C=c1ccc([nH]1)=CC1=NC(c3ccc(C(F)(F)F)cc3)(C=C1)CC1(c3ccc(C(F)(F)F)cc3)NC(CC)(C(CC)=C1CC)C2CC
InChIInChI=1S/C50H60F6N4/c1-9-39-40(10-2)46(15-7)43(13-5)47(16-8)41(11-3)42(12-4)48(60-47,33-19-23-35(24-20-33)50(54,55)56)31-45(32-17-21-34(22-18-32)49(51,52)53)28-27-37(58-45)29-36-25-26-38(57-36)30-44(39,14-6)59-46/h17-30,43,57,59-60H,9-16,31H2,1-8H3
InChIKeyVEBYNPJRGSDYCG-UHFFFAOYSA-N
MW831.05 g/mol
LogP11.73
Rot. Bonds10

About 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin

1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin (PubChem CID 152744726) has the molecular formula C50H60F6N4 and a molecular weight of 831.05 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
PubChem CID152744726
Molecular FormulaC50H60F6N4
Molecular Weight831.05 g/mol
Exact Mass830.47
IUPAC Name1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin
SMILESCCC1=C(CC)C2(CC)NC1(CC)C=c1ccc([nH]1)=CC1=NC(c3ccc(C(F)(F)F)cc3)(C=C1)CC1(c3ccc(C(F)(F)F)cc3)NC(CC)(C(CC)=C1CC)C2CC
InChIInChI=1S/C50H60F6N4/c1-9-39-40(10-2)46(15-7)43(13-5)47(16-8)41(11-3)42(12-4)48(60-47,33-19-23-35(24-20-33)50(54,55)56)31-45(32-17-21-34(22-18-32)49(51,52)53)28-27-37(58-45)29-36-25-26-38(57-36)30-44(39,14-6)59-46/h17-30,43,57,59-60H,9-16,31H2,1-8H3
InChIKeyVEBYNPJRGSDYCG-UHFFFAOYSA-N
XLogP11.73
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.05
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Phenyl)porphyrin
CID 129827519
1,3-Diphenylporphyrin
CID 138374123
CID 136693835
CID 136693835
CID 136693836
CID 136693836
2-[3,5-bis(trifluoromethyl)phenyl]-2-(3-ethyl-21,23-dihydro-2H-porphyrin-1-yl)acetonitrile
CID 150180081
1-[(4-fluorophenyl)methyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-21,23-dihydro-2H-porphyrin
CID 151761025
(10Z,14Z,19Z)-2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 70398303
2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 70398304
(10Z,14Z,19Z)-1,2,3,4,5,6,7,8-octakis-phenyl-21,23-dihydro-5H-porphyrin
CID 88768309
4,20-diphenyl-21,23-dihydro-1H-porphyrin
CID 91068055
4,20-bis(2,4,6-trimethylphenyl)-21,23-dihydro-1H-porphyrin
CID 91177110
(5Z,10Z,14Z,19Z)-1-(4-methylphenyl)-21,23-dihydro-2H-porphyrin
CID 141497519

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin?
The IUPAC name of 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin (CID 152744726) is 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin?
The canonical SMILES for 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin is CCC1=C(CC)C2(CC)NC1(CC)C=c1ccc([nH]1)=CC1=NC(c3ccc(C(F)(F)F)cc3)(C=C1)CC1(c3ccc(C(F)(F)F)cc3)NC(CC)(C(CC)=C1CC)C2CC.
What is the InChIKey of 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin?
The InChIKey is VEBYNPJRGSDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F6N4/c1-9-39-40(10-2)46(15-7)43(13-5)47(16-8)41(11-3)42(12-4)48(60-47,33-19-23-35(24-20-33)50(54,55)56)31-45(32-17-21-34(22-18-32)49(51,52)53)28-27-37(58-45)29-36-25-26-38(57-36)30-44(39,14-6)59-46/h17-30,43,57,59-60H,9-16,31H2,1-8H3.
What are the key properties of 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin?
1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin has a molecular weight of 831.05 g/mol, XLogP of 11.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octaethyl-9,11-bis[4-(trifluoromethyl)phenyl]-10,21,22,24-tetrahydro-5H-porphyrin is sourced from PubChem (CID 152744726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).