5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin

C70H76N4 — CID 89306548

IUPAC5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2cccc(/C3=C4\C=CC(=N4)/C=C4/C=CC(=N4)/C(c4cccc5c4C(CCCCCC)(CCCCCC)c4ccccc4-5)=C4/C=CC(=N4)/C=C4/C=CC3=N4)c21
InChIInChI=1S/C70H76N4/c1-5-9-13-21-43-69(44-22-14-10-6-2)59-33-19-17-27-53(59)55-29-25-31-57(67(55)69)65-61-39-35-49(71-61)47-51-37-41-63(73-51)66(64-42-38-52(74-64)48-50-36-40-62(65)72-50)58-32-26-30-56-54-28-18-20-34-60(54)70(68(56)58,45-23-15-11-7-3)46-24-16-12-8-4/h17-20,25-42,47-48H,5-16,21-24,43-46H2,1-4H3/b49-47-,50-48-,51-47-,52-48-,65-61-,65-62-,66-63-,66-64-
InChIKeyXSUMIWCCIRBHGF-VCNNLJSASA-N
MW973.41 g/mol
LogP19.05
Rot. Bonds22

About 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin

5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin (PubChem CID 89306548) has the molecular formula C70H76N4 and a molecular weight of 973.41 g/mol. Its IUPAC name is 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin.

Molecular Properties

Compound Name5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
PubChem CID89306548
Molecular FormulaC70H76N4
Molecular Weight973.41 g/mol
Exact Mass972.61
IUPAC Name5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2cccc(/C3=C4\C=CC(=N4)/C=C4/C=CC(=N4)/C(c4cccc5c4C(CCCCCC)(CCCCCC)c4ccccc4-5)=C4/C=CC(=N4)/C=C4/C=CC3=N4)c21
InChIInChI=1S/C70H76N4/c1-5-9-13-21-43-69(44-22-14-10-6-2)59-33-19-17-27-53(59)55-29-25-31-57(67(55)69)65-61-39-35-49(71-61)47-51-37-41-63(73-51)66(64-42-38-52(74-64)48-50-36-40-62(65)72-50)58-32-26-30-56-54-28-18-20-34-60(54)70(68(56)58,45-23-15-11-7-3)46-24-16-12-8-4/h17-20,25-42,47-48H,5-16,21-24,43-46H2,1-4H3/b49-47-,50-48-,51-47-,52-48-,65-61-,65-62-,66-63-,66-64-
InChIKeyXSUMIWCCIRBHGF-VCNNLJSASA-N
XLogP19.05
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.41
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701
4-(9,9-dihexylfluoren-1-yl)phenol
CID 174851586
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
CID 141065841
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
3-bromo-9,9-dioctylfluorene
CID 139567905
2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
CID 150029699
CID 162235627
CID 162235627
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin?
The IUPAC name of 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin (CID 89306548) is 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin.
What is the SMILES notation for 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin?
The canonical SMILES for 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin is CCCCCCC1(CCCCCC)c2ccccc2-c2cccc(/C3=C4\C=CC(=N4)/C=C4/C=CC(=N4)/C(c4cccc5c4C(CCCCCC)(CCCCCC)c4ccccc4-5)=C4/C=CC(=N4)/C=C4/C=CC3=N4)c21.
What is the InChIKey of 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin?
The InChIKey is XSUMIWCCIRBHGF-VCNNLJSASA-N. The full InChI is InChI=1S/C70H76N4/c1-5-9-13-21-43-69(44-22-14-10-6-2)59-33-19-17-27-53(59)55-29-25-31-57(67(55)69)65-61-39-35-49(71-61)47-51-37-41-63(73-51)66(64-42-38-52(74-64)48-50-36-40-62(65)72-50)58-32-26-30-56-54-28-18-20-34-60(54)70(68(56)58,45-23-15-11-7-3)46-24-16-12-8-4/h17-20,25-42,47-48H,5-16,21-24,43-46H2,1-4H3/b49-47-,50-48-,51-47-,52-48-,65-61-,65-62-,66-63-,66-64-.
What are the key properties of 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin?
5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin has a molecular weight of 973.41 g/mol, XLogP of 19.05, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin is sourced from PubChem (CID 89306548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).