5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin

C120H144N4 — CID 90825463

IUPAC5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc3[nH]4)cc21
InChIInChI=1S/C120H144N4/c1-9-17-25-41-73-117(74-42-26-18-10-2)97-53-37-33-49-89(97)93-61-57-85(81-101(93)117)113-105-65-67-107(121-105)114(86-58-62-94-90-50-34-38-54-98(90)118(102(94)82-86,75-43-27-19-11-3)76-44-28-20-12-4)109-69-71-111(123-109)116(88-60-64-96-92-52-36-40-56-100(92)120(104(96)84-88,79-47-31-23-15-7)80-48-32-24-16-8)112-72-70-110(124-112)115(108-68-66-106(113)122-108)87-59-63-95-91-51-35-39-55-99(91)119(103(95)83-87,77-45-29-21-13-5)78-46-30-22-14-6/h33-40,49-72,81-84,121-124H,9-32,41-48,73-80H2,1-8H3
InChIKeyANLWLDCGNZEYOZ-UHFFFAOYSA-N
MW1642.50 g/mol
LogP31.13
Rot. Bonds44

About 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90825463) has the molecular formula C120H144N4 and a molecular weight of 1642.50 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90825463
Molecular FormulaC120H144N4
Molecular Weight1642.50 g/mol
Exact Mass1641.14
IUPAC Name5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc3[nH]4)cc21
InChIInChI=1S/C120H144N4/c1-9-17-25-41-73-117(74-42-26-18-10-2)97-53-37-33-49-89(97)93-61-57-85(81-101(93)117)113-105-65-67-107(121-105)114(86-58-62-94-90-50-34-38-54-98(90)118(102(94)82-86,75-43-27-19-11-3)76-44-28-20-12-4)109-69-71-111(123-109)116(88-60-64-96-92-52-36-40-56-100(92)120(104(96)84-88,79-47-31-23-15-7)80-48-32-24-16-8)112-72-70-110(124-112)115(108-68-66-106(113)122-108)87-59-63-95-91-51-35-39-55-99(91)119(103(95)83-87,77-45-29-21-13-5)78-46-30-22-14-6/h33-40,49-72,81-84,121-124H,9-32,41-48,73-80H2,1-8H3
InChIKeyANLWLDCGNZEYOZ-UHFFFAOYSA-N
XLogP31.13
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001642.50
LogP ≤ 531.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin (CID 90825463) is 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc([nH]4)C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)=c4ccc([nH]4)=C(c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4ccccc4-5)c4ccc3[nH]4)cc21.
What is the InChIKey of 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is ANLWLDCGNZEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H144N4/c1-9-17-25-41-73-117(74-42-26-18-10-2)97-53-37-33-49-89(97)93-61-57-85(81-101(93)117)113-105-65-67-107(121-105)114(86-58-62-94-90-50-34-38-54-98(90)118(102(94)82-86,75-43-27-19-11-3)76-44-28-20-12-4)109-69-71-111(123-109)116(88-60-64-96-92-52-36-40-56-100(92)120(104(96)84-88,79-47-31-23-15-7)80-48-32-24-16-8)112-72-70-110(124-112)115(108-68-66-106(113)122-108)87-59-63-95-91-51-35-39-55-99(91)119(103(95)83-87,77-45-29-21-13-5)78-46-30-22-14-6/h33-40,49-72,81-84,121-124H,9-32,41-48,73-80H2,1-8H3.
What are the key properties of 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1642.50 g/mol, XLogP of 31.13, 44 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(9,9-dihexylfluoren-2-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90825463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).