2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C44H22Br4F4N4 — CID 136826469

IUPAC2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESFC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(F)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(F)c3Br)c2-c2ccccc2)C(F)=C1Br
InChIInChI=1S/C44H22Br4F4N4/c45-29-34(50)42-27(23-17-9-3-10-18-23)39-31(47)36(52)44(55-39)28(24-19-11-4-12-20-24)40-32(48)35(51)43(56-40)26(22-15-7-2-8-16-22)38-30(46)33(49)41(54-38)25(37(29)53-42)21-13-5-1-6-14-21/h1-20,53,56H/b37-25-,38-26-,39-27-,40-28-,41-25-,42-27-,43-26-,44-28-
InChIKeyPJTPFVLPWVOBAX-HQKDBJQDSA-N
MW1002.30 g/mol
LogP15.17
Rot. Bonds4

About 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 136826469) has the molecular formula C44H22Br4F4N4 and a molecular weight of 1002.30 g/mol. Its IUPAC name is 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID136826469
Molecular FormulaC44H22Br4F4N4
Molecular Weight1002.30 g/mol
Exact Mass997.85
IUPAC Name2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESFC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(F)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(F)c3Br)c2-c2ccccc2)C(F)=C1Br
InChIInChI=1S/C44H22Br4F4N4/c45-29-34(50)42-27(23-17-9-3-10-18-23)39-31(47)36(52)44(55-39)28(24-19-11-4-12-20-24)40-32(48)35(51)43(56-40)26(22-15-7-2-8-16-22)38-30(46)33(49)41(54-38)25(37(29)53-42)21-13-5-1-6-14-21/h1-20,53,56H/b37-25-,38-26-,39-27-,40-28-,41-25-,42-27-,43-26-,44-28-
InChIKeyPJTPFVLPWVOBAX-HQKDBJQDSA-N
XLogP15.17
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.30
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175010116
manganese;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175069416
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrapyridin-3-yl-21,23-dihydroporphyrin
CID 136880979
6,7,15,16,24,25,33,34-octafluoro-2,11,20,29-tetraphenyl-5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 164815593
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10374259
dimethyl 4,5,9,10,14,15-hexabromo-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1,3,5,7,9,11(24),12,14,16,18(22)-decaene-20,20-dicarboxylate
CID 15884818
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 5245967
2,3,5,7,8,10,12,13,15,20-decakis-phenyl-21,23-dihydroporphyrin
CID 101343804
2,4,6-trifluoro-5-phenylpyrimidine
CID 22725174
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
2-chloro-3-fluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 141491360

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 136826469) is 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is FC1=C(Br)c2nc1c(-c1ccccc1)c1[nH]c(c(F)c1Br)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(F)c3Br)c2-c2ccccc2)C(F)=C1Br.
What is the InChIKey of 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is PJTPFVLPWVOBAX-HQKDBJQDSA-N. The full InChI is InChI=1S/C44H22Br4F4N4/c45-29-34(50)42-27(23-17-9-3-10-18-23)39-31(47)36(52)44(55-39)28(24-19-11-4-12-20-24)40-32(48)35(51)43(56-40)26(22-15-7-2-8-16-22)38-30(46)33(49)41(54-38)25(37(29)53-42)21-13-5-1-6-14-21/h1-20,53,56H/b37-25-,38-26-,39-27-,40-28-,41-25-,42-27-,43-26-,44-28-.
What are the key properties of 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 1002.30 g/mol, XLogP of 15.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136826469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).