21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine

C55H60N6S — CID 174649906

IUPAC21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCCCCCCCc1cccc2c1Cc1ccccc1-2.c1cnc2cscc2n1
InChIInChI=1S/C29H42.C20H14N4.C6H4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-21-18-23-28-27-22-17-16-20-26(27)24-29(25)28;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;1-2-8-6-4-9-3-5(6)7-1/h16-18,20-23H,2-15,19,24H2,1H3;1-12,21-22H;1-4H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeySMINIAHWIUEADS-KNOMHZDLSA-N
MW837.19 g/mol
LogP15.63
Rot. Bonds15

About 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine

21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine (PubChem CID 174649906) has the molecular formula C55H60N6S and a molecular weight of 837.19 g/mol. Its IUPAC name is 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine.

Molecular Properties

Compound Name21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine
PubChem CID174649906
Molecular FormulaC55H60N6S
Molecular Weight837.19 g/mol
Exact Mass836.46
IUPAC Name21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCCCCCCCc1cccc2c1Cc1ccccc1-2.c1cnc2cscc2n1
InChIInChI=1S/C29H42.C20H14N4.C6H4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-21-18-23-28-27-22-17-16-20-26(27)24-29(25)28;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;1-2-8-6-4-9-3-5(6)7-1/h16-18,20-23H,2-15,19,24H2,1H3;1-12,21-22H;1-4H/b;13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeySMINIAHWIUEADS-KNOMHZDLSA-N
XLogP15.63
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.19
LogP ≤ 515.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
2-undecyl-21,22-dihydroporphyrin
CID 70152692
4-(9H-fluoren-1-yl)-2,6-dioctadecylphenol
CID 151971202
butane;9H-fluorene;1-hexyl-9H-fluorene;zirconium
CID 173317551
2-(9H-fluoren-1-yl)-3,4-dioctylphenol
CID 151912824
2-(9H-fluoren-1-yl)-3-heptyl-4-pentylphenol
CID 150413225
5-(9H-fluoren-1-yl)pentane-1-thiol
CID 141354890
2-(9H-fluoren-1-yl)-4-nonylphenol
CID 152722460
1,2-dihexyl-9H-fluorene
CID 22141601
4-butyl-2-(9H-fluoren-1-yl)-3-octylphenol
CID 150998835
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
1,2-dioctyl-9H-fluorene;thiophene
CID 174653713

Frequently Asked Questions

What is the IUPAC name of 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine?
The IUPAC name of 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine (CID 174649906) is 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine.
What is the SMILES notation for 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine?
The canonical SMILES for 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCCCCCCCCCCCCCCCc1cccc2c1Cc1ccccc1-2.c1cnc2cscc2n1.
What is the InChIKey of 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine?
The InChIKey is SMINIAHWIUEADS-KNOMHZDLSA-N. The full InChI is InChI=1S/C29H42.C20H14N4.C6H4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-21-18-23-28-27-22-17-16-20-26(27)24-29(25)28;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;1-2-8-6-4-9-3-5(6)7-1/h16-18,20-23H,2-15,19,24H2,1H3;1-12,21-22H;1-4H/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;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine?
21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine has a molecular weight of 837.19 g/mol, XLogP of 15.63, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine is sourced from PubChem (CID 174649906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).