5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin

C54H21F15N4 — CID 91568475

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc4ccc5cccc6ccc3c4c56)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C54H21F15N4/c55-40-37(41(56)47(62)52(67)46(40)61)34-25-12-10-23(70-25)33(22-9-7-20-5-4-18-2-1-3-19-6-8-21(22)32(20)31(18)19)24-11-13-26(71-24)35(38-42(57)48(63)53(68)49(64)43(38)58)28-15-17-30(73-28)36(29-16-14-27(34)72-29)39-44(59)50(65)54(69)51(66)45(39)60/h1-17,70-73H
InChIKeyIBYDLQASHFDXOX-UHFFFAOYSA-N
MW1010.76 g/mol
LogP11.29
Rot. Bonds4

About 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91568475) has the molecular formula C54H21F15N4 and a molecular weight of 1010.76 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID91568475
Molecular FormulaC54H21F15N4
Molecular Weight1010.76 g/mol
Exact Mass1010.15
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc4ccc5cccc6ccc3c4c56)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C54H21F15N4/c55-40-37(41(56)47(62)52(67)46(40)61)34-25-12-10-23(70-25)33(22-9-7-20-5-4-18-2-1-3-19-6-8-21(22)32(20)31(18)19)24-11-13-26(71-24)35(38-42(57)48(63)53(68)49(64)43(38)58)28-15-17-30(73-28)36(29-16-14-27(34)72-29)39-44(59)50(65)54(69)51(66)45(39)60/h1-17,70-73H
InChIKeyIBYDLQASHFDXOX-UHFFFAOYSA-N
XLogP11.29
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.76
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 87530513
5,10,15,20-tetrakis(2-fluorophenyl)-21,22,23,24-tetrahydroporphyrin
CID 54211150
1-pyren-4-ylpyrene
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13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
cobalt;5,10,15,20-tetra(pyren-1-yl)-21,23-dihydroporphyrin
CID 174954951

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin (CID 91568475) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin is Fc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3ccc4ccc5cccc6ccc3c4c56)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is IBYDLQASHFDXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H21F15N4/c55-40-37(41(56)47(62)52(67)46(40)61)34-25-12-10-23(70-25)33(22-9-7-20-5-4-18-2-1-3-19-6-8-21(22)32(20)31(18)19)24-11-13-26(71-24)35(38-42(57)48(63)53(68)49(64)43(38)58)28-15-17-30(73-28)36(29-16-14-27(34)72-29)39-44(59)50(65)54(69)51(66)45(39)60/h1-17,70-73H.
What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin?
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1010.76 g/mol, XLogP of 11.29, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyren-1-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91568475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).