15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

C26H13F5N4 — CID 87223588

IUPAC15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)20-18-7-5-16(34-18)10-14-3-1-12(32-14)9-13-2-4-15(33-13)11-17-6-8-19(20)35-17/h1-11,32-33H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+
InChIKeyGJTJFVMXXGHORO-DRCNEUIKSA-N
MW476.41 g/mol
LogP7.02
Rot. Bonds1

About 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin

15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (PubChem CID 87223588) has the molecular formula C26H13F5N4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
PubChem CID87223588
Molecular FormulaC26H13F5N4
Molecular Weight476.41 g/mol
Exact Mass476.11
IUPAC Name15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)20-18-7-5-16(34-18)10-14-3-1-12(32-14)9-13-2-4-15(33-13)11-17-6-8-19(20)35-17/h1-11,32-33H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+
InChIKeyGJTJFVMXXGHORO-DRCNEUIKSA-N
XLogP7.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,12,17,27-tetrakis(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8(35),9,11,13(34),14,16,18,20,22,24,26(32),27,29-heptadecaene
CID 137270207
26-(2,3,4,5,6-pentafluorophenyl)-3,4-dithia-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaene
CID 139756035
iron(3+);1,2,3,4,5-pentafluorobenzene-6-ide;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 173084428
15-methyl-21,22-dihydroporphyrin
CID 58018116
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
15-[4-[2-[4-(23,24-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 86093566
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
difluoromanganese;21,22-dihydroporphyrin
CID 71270819
azane;21,22-dihydroporphyrin;iron
CID 175545548

Frequently Asked Questions

What is the IUPAC name of 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin (CID 87223588) is 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is Fc1c(F)c(F)c(-c2c3nc(cc4ccc(cc5ccc(cc6nc2C=C6)[nH]5)[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is GJTJFVMXXGHORO-DRCNEUIKSA-N. The full InChI is InChI=1S/C26H13F5N4/c27-22-21(23(28)25(30)26(31)24(22)29)20-18-7-5-16(34-18)10-14-3-1-12(32-14)9-13-2-4-15(33-13)11-17-6-8-19(20)35-17/h1-11,32-33H/b12-9-,13-9-,14-10-,15-11-,16-10-,17-11-,20-18+,20-19+.
What are the key properties of 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin?
15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 476.41 g/mol, XLogP of 7.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 87223588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).