2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

C31H58N4 — CID 126562942

IUPAC2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESCCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(CC)C5C)C(CC)C4C)C(C)C3C
InChIInChI=1S/C31H58N4/c1-9-21-18(6)26-12-24-16(4)17(5)25(32-24)13-29-22(10-2)19(7)27(34-29)15-31-23(11-3)20(8)28(35-31)14-30(21)33-26/h16-35H,9-15H2,1-8H3
InChIKeyJDPREYWJGBRQMV-UHFFFAOYSA-N
MW486.83 g/mol
LogP5.18
Rot. Bonds3

About 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (PubChem CID 126562942) has the molecular formula C31H58N4 and a molecular weight of 486.83 g/mol. Its IUPAC name is 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.

Molecular Properties

Compound Name2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
PubChem CID126562942
Molecular FormulaC31H58N4
Molecular Weight486.83 g/mol
Exact Mass486.47
IUPAC Name2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESCCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(CC)C5C)C(CC)C4C)C(C)C3C
InChIInChI=1S/C31H58N4/c1-9-21-18(6)26-12-24-16(4)17(5)25(32-24)13-29-22(10-2)19(7)27(34-29)15-31-23(11-3)20(8)28(35-31)14-30(21)33-26/h16-35H,9-15H2,1-8H3
InChIKeyJDPREYWJGBRQMV-UHFFFAOYSA-N
XLogP5.18
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The IUPAC name of 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (CID 126562942) is 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.
What is the SMILES notation for 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The canonical SMILES for 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is CCC1C2CC3NC(CC4NC(CC5NC(CC(N2)C1C)C(CC)C5C)C(CC)C4C)C(C)C3C.
What is the InChIKey of 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The InChIKey is JDPREYWJGBRQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N4/c1-9-21-18(6)26-12-24-16(4)17(5)25(32-24)13-29-22(10-2)19(7)27(34-29)15-31-23(11-3)20(8)28(35-31)14-30(21)33-26/h16-35H,9-15H2,1-8H3.
What are the key properties of 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin has a molecular weight of 486.83 g/mol, XLogP of 5.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12-triethyl-3,8,13,17,18-pentamethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is sourced from PubChem (CID 126562942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).