2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin

C49H54N4 — CID 150029699

IUPAC2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3cc4cc5ccc(cc6nc(cc7nc(cc3[nH]4)C=C7)C=C6)[nH]5)c21
InChIInChI=1S/C49H54N4/c1-3-5-7-9-11-15-28-49(29-16-12-10-8-6-4-2)46-21-14-13-18-42(46)43-19-17-20-44(48(43)49)45-33-41-32-39-25-24-37(51-39)30-35-22-23-36(50-35)31-38-26-27-40(52-38)34-47(45)53-41/h13-14,17-27,30-34,51,53H,3-12,15-16,28-29H2,1-2H3/b35-30-,36-31-,37-30-,38-31-,39-32-,40-34-,41-32-,47-34-
InChIKeyICSGOQZQZDYXOW-WNSBMKKBSA-N
MW699.00 g/mol
LogP14.09
Rot. Bonds15

About 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin

2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin (PubChem CID 150029699) has the molecular formula C49H54N4 and a molecular weight of 699.00 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
PubChem CID150029699
Molecular FormulaC49H54N4
Molecular Weight699.00 g/mol
Exact Mass698.43
IUPAC Name2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3cc4cc5ccc(cc6nc(cc7nc(cc3[nH]4)C=C7)C=C6)[nH]5)c21
InChIInChI=1S/C49H54N4/c1-3-5-7-9-11-15-28-49(29-16-12-10-8-6-4-2)46-21-14-13-18-42(46)43-19-17-20-44(48(43)49)45-33-41-32-39-25-24-37(51-39)30-35-22-23-36(50-35)31-38-26-27-40(52-38)34-47(45)53-41/h13-14,17-27,30-34,51,53H,3-12,15-16,28-29H2,1-2H3/b35-30-,36-31-,37-30-,38-31-,39-32-,40-34-,41-32-,47-34-
InChIKeyICSGOQZQZDYXOW-WNSBMKKBSA-N
XLogP14.09
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline
CID 174688506
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
2-(9,9-dioctylfluoren-1-yl)-4,5-diphenyl-1H-imidazole
CID 141065841
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
CID 19382115
2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid;iron
CID 175585042
1-(2-ethynylphenyl)-9,9-dihexylfluorene
CID 150376701

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin (CID 150029699) is 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cccc(-c3cc4cc5ccc(cc6nc(cc7nc(cc3[nH]4)C=C7)C=C6)[nH]5)c21.
What is the InChIKey of 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin?
The InChIKey is ICSGOQZQZDYXOW-WNSBMKKBSA-N. The full InChI is InChI=1S/C49H54N4/c1-3-5-7-9-11-15-28-49(29-16-12-10-8-6-4-2)46-21-14-13-18-42(46)43-19-17-20-44(48(43)49)45-33-41-32-39-25-24-37(51-39)30-35-22-23-36(50-35)31-38-26-27-40(52-38)34-47(45)53-41/h13-14,17-27,30-34,51,53H,3-12,15-16,28-29H2,1-2H3/b35-30-,36-31-,37-30-,38-31-,39-32-,40-34-,41-32-,47-34-.
What are the key properties of 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin?
2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin has a molecular weight of 699.00 g/mol, XLogP of 14.09, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 150029699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).