zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide

C108H126Br2N4Zn — CID 139260819

IUPACzinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
SMILESCCCCCC1(CCCCC)c2ccc(Br)cc2-c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)-c3cc(Br)ccc3C5(CCCCC)CCCCC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2]
InChIInChI=1S/C108H126Br2N4.Zn/c1-23-27-31-47-107(48-32-28-24-2)86-39-35-67(57-82(86)84-62-78(109)37-41-88(84)107)80-64-96-99(70-53-74(103(11,12)13)60-75(54-70)104(14,15)16)92-45-43-90(111-92)98(69-51-72(101(5,6)7)59-73(52-69)102(8,9)10)91-44-46-93(112-91)100(71-55-76(105(17,18)19)61-77(56-71)106(20,21)22)97-65-81(95(114-97)66-94(80)113-96)68-36-40-87-83(58-68)85-63-79(110)38-42-89(85)108(87,49-33-29-25-3)50-34-30-26-4;/h35-46,51-66H,23-34,47-50H2,1-22H3;/q-2;+2/b94-66-,95-66-,98-90-,98-91-,99-92-,99-96-,100-93-,100-97-;
InChIKeyKQUKVOHIANDENR-AXHCPPBMSA-N
MW1705.42 g/mol
LogP32.16
Rot. Bonds21

About zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide

zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide (PubChem CID 139260819) has the molecular formula C108H126Br2N4Zn and a molecular weight of 1705.42 g/mol. Its IUPAC name is zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
PubChem CID139260819
Molecular FormulaC108H126Br2N4Zn
Molecular Weight1705.42 g/mol
Exact Mass1700.76
IUPAC Namezinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide
SMILESCCCCCC1(CCCCC)c2ccc(Br)cc2-c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)-c3cc(Br)ccc3C5(CCCCC)CCCCC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2]
InChIInChI=1S/C108H126Br2N4.Zn/c1-23-27-31-47-107(48-32-28-24-2)86-39-35-67(57-82(86)84-62-78(109)37-41-88(84)107)80-64-96-99(70-53-74(103(11,12)13)60-75(54-70)104(14,15)16)92-45-43-90(111-92)98(69-51-72(101(5,6)7)59-73(52-69)102(8,9)10)91-44-46-93(112-91)100(71-55-76(105(17,18)19)61-77(56-71)106(20,21)22)97-65-81(95(114-97)66-94(80)113-96)68-36-40-87-83(58-68)85-63-79(110)38-42-89(85)108(87,49-33-29-25-3)50-34-30-26-4;/h35-46,51-66H,23-34,47-50H2,1-22H3;/q-2;+2/b94-66-,95-66-,98-90-,98-91-,99-92-,99-96-,100-93-,100-97-;
InChIKeyKQUKVOHIANDENR-AXHCPPBMSA-N
XLogP32.16
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001705.42
LogP ≤ 532.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ZINC tetramesitylporphyrin
CID 25137917
2-[5-(3-Bromophenyl)-2,4-difluorophenyl]-6-(2,7-ditert-butyl-9-phenylfluoren-9-yl)pyridine
CID 166050839
4,12-Bis(4-bromophenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-8-(2,4,6-trimethylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 174099722
CID 178035238
CID 178035238
7-[8-bromo-2-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-10,10-dihexylindeno[2,1-g]quinoxalin-3-yl]-9,9-dihexyl-N,N-diphenylfluoren-2-amine
CID 102098264
Dizinc;6,11,16,35,40,45-hexakis(3,5-ditert-butylphenyl)-60,60,68,68-tetrapentyl-4,33,64,72-tetraza-18,47,65,73-tetrazanidaheptadecacyclo[53.3.1.12,5.13,19.17,10.112,15.117,20.121,25.124,27.126,30.131,34.132,48.136,39.141,44.146,49.150,54.153,56]tetraheptaconta-1(59),2(74),3(71),4,6,8,10,12(72),13,15,17(70),19,21(69),22,24,26,28,30(67),31(66),32(63),33,35,37,39,41(64),42,44,46(62),48,50(61),51,53,55,57-tetratriacontaene
CID 139260817
ZINC 3-bromo-6-[18-(6-bromo-9-oxofluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diid-2-yl]fluoren-9-one
CID 139260821
ZINC 5,10-dibromo-15,20-bis(3,5-ditert-butylphenyl)porphyrin-21,23-diide
CID 176431206
chlorochromium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide
CID 176431241
3-(7-Bromo-9,9-dimethyl-9H-fluoren-2-YL)-9-phenyl-9H-carbazole
CID 53416186
3-(7-Bromo-9,9-diphenyl-9H-fluoren-2-YL)-9-phenyl-9H-carbazole
CID 53416187
ZINC 5,15-bis(4-bromophenyl)-10,20-diphenylporphyrin-22,24-diide
CID 57572591

Frequently Asked Questions

What is the IUPAC name of zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The IUPAC name of zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide (CID 139260819) is zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The canonical SMILES for zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide is CCCCCC1(CCCCC)c2ccc(Br)cc2-c2cc(C3=Cc4nc3cc3[n-]c(cc3-c3ccc5c(c3)-c3cc(Br)ccc3C5(CCCCC)CCCCC)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([n-]5)c4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C=C3)ccc21.[Zn+2].
What is the InChIKey of zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
The InChIKey is KQUKVOHIANDENR-AXHCPPBMSA-N. The full InChI is InChI=1S/C108H126Br2N4.Zn/c1-23-27-31-47-107(48-32-28-24-2)86-39-35-67(57-82(86)84-62-78(109)37-41-88(84)107)80-64-96-99(70-53-74(103(11,12)13)60-75(54-70)104(14,15)16)92-45-43-90(111-92)98(69-51-72(101(5,6)7)59-73(52-69)102(8,9)10)91-44-46-93(112-91)100(71-55-76(105(17,18)19)61-77(56-71)106(20,21)22)97-65-81(95(114-97)66-94(80)113-96)68-36-40-87-83(58-68)85-63-79(110)38-42-89(85)108(87,49-33-29-25-3)50-34-30-26-4;/h35-46,51-66H,23-34,47-50H2,1-22H3;/q-2;+2/b94-66-,95-66-,98-90-,98-91-,99-92-,99-96-,100-93-,100-97-;.
What are the key properties of zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide?
zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide has a molecular weight of 1705.42 g/mol, XLogP of 32.16, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2,18-bis(6-bromo-9,9-dipentylfluoren-3-yl)-5,10,15-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 139260819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).