21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline

C67H71N5 — CID 174688506

IUPAC21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H42.C20H14N4.C18H15N/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-12,21-22H;1-15H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyLHFOXTWYERWZEM-KNOMHZDLSA-N
MW946.34 g/mol
LogP19.27
Rot. Bonds17

About 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline

21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline (PubChem CID 174688506) has the molecular formula C67H71N5 and a molecular weight of 946.34 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline.

Molecular Properties

Compound Name21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline
PubChem CID174688506
Molecular FormulaC67H71N5
Molecular Weight946.34 g/mol
Exact Mass945.57
IUPAC Name21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H42.C20H14N4.C18H15N/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-12,21-22H;1-15H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyLHFOXTWYERWZEM-KNOMHZDLSA-N
XLogP19.27
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.34
LogP ≤ 519.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
CID 150029699
cobalt;21,22-dihydroporphyrin;N,N-diphenylaniline
CID 175161572
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
15,15-dioctyl-3-N,3-N,10-N,10-N-tetraphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 59431075
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline?
The IUPAC name of 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline (CID 174688506) is 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline.
What is the SMILES notation for 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline?
The canonical SMILES for 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline?
The InChIKey is LHFOXTWYERWZEM-KNOMHZDLSA-N. The full InChI is InChI=1S/C29H42.C20H14N4.C18H15N/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;1-12,21-22H;1-15H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;.
What are the key properties of 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline?
21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline has a molecular weight of 946.34 g/mol, XLogP of 19.27, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;9,9-dioctylfluorene;N,N-diphenylaniline is sourced from PubChem (CID 174688506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).