2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin

C41H56N4 — CID 153425392

IUPAC2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
SMILESCCCCCCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C41H56N4/c1-9-17-18-19-20-21-33-32(16-8)40-24-38-29(13-5)28(12-4)36(43-38)22-34-26(10-2)27(11-3)35(42-34)23-37-30(14-6)31(15-7)39(44-37)25-41(33)45-40/h22-25,42-43H,9-21H2,1-8H3/b34-22-,35-23-,36-22-,37-23-,38-24-,39-25-,40-24-,41-25-
InChIKeyMJXVLKSWXHTPSM-HRAMZSHQSA-N
MW604.93 g/mol
LogP11.98
Rot. Bonds13

About 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin

2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin (PubChem CID 153425392) has the molecular formula C41H56N4 and a molecular weight of 604.93 g/mol. Its IUPAC name is 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
PubChem CID153425392
Molecular FormulaC41H56N4
Molecular Weight604.93 g/mol
Exact Mass604.45
IUPAC Name2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
SMILESCCCCCCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C41H56N4/c1-9-17-18-19-20-21-33-32(16-8)40-24-38-29(13-5)28(12-4)36(43-38)22-34-26(10-2)27(11-3)35(42-34)23-37-30(14-6)31(15-7)39(44-37)25-41(33)45-40/h22-25,42-43H,9-21H2,1-8H3/b34-22-,35-23-,36-22-,37-23-,38-24-,39-25-,40-24-,41-25-
InChIKeyMJXVLKSWXHTPSM-HRAMZSHQSA-N
XLogP11.98
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 511.98
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

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2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
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3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
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2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
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2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin (CID 153425392) is 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin is CCCCCCCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.
What is the InChIKey of 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin?
The InChIKey is MJXVLKSWXHTPSM-HRAMZSHQSA-N. The full InChI is InChI=1S/C41H56N4/c1-9-17-18-19-20-21-33-32(16-8)40-24-38-29(13-5)28(12-4)36(43-38)22-34-26(10-2)27(11-3)35(42-34)23-37-30(14-6)31(15-7)39(44-37)25-41(33)45-40/h22-25,42-43H,9-21H2,1-8H3/b34-22-,35-23-,36-22-,37-23-,38-24-,39-25-,40-24-,41-25-.
What are the key properties of 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin?
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin has a molecular weight of 604.93 g/mol, XLogP of 11.98, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin is sourced from PubChem (CID 153425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).