2,12-diethyl-3,7,8,13,17,18-hexamethyl-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

C30H56N4 — CID 126620901

IUPAC2,12-diethyl-3,7,8,13,17,18-hexamethyl-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(C)C5C)C(CC)C4C)C(C)C3C
InChIInChI=1S/C30H56N4/c1-9-21-19(7)27-11-23-16(4)18(6)26(32-23)14-30-22(10-2)20(8)28(34-30)12-24-15(3)17(5)25(31-24)13-29(21)33-27/h15-34H,9-14H2,1-8H3
InChIKeyHYFDRQQRAVJWTP-UHFFFAOYSA-N
MW472.81 g/mol
LogP4.79
Rot. Bonds2

About 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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

2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 126620901) has the molecular formula C30H56N4 and a molecular weight of 472.81 g/mol. Its IUPAC name is 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 Name2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 CID126620901
Molecular FormulaC30H56N4
Molecular Weight472.81 g/mol
Exact Mass472.45
IUPAC Name2,12-diethyl-3,7,8,13,17,18-hexamethyl-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(C)C5C)C(CC)C4C)C(C)C3C
InChIInChI=1S/C30H56N4/c1-9-21-19(7)27-11-23-16(4)18(6)26(32-23)14-30-22(10-2)20(8)28(34-30)12-24-15(3)17(5)25(31-24)13-29(21)33-27/h15-34H,9-14H2,1-8H3
InChIKeyHYFDRQQRAVJWTP-UHFFFAOYSA-N
XLogP4.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 126620901) is 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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(C)C5C)C(CC)C4C)C(C)C3C.
What is the InChIKey of 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 HYFDRQQRAVJWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4/c1-9-21-19(7)27-11-23-16(4)18(6)26(32-23)14-30-22(10-2)20(8)28(34-30)12-24-15(3)17(5)25(31-24)13-29(21)33-27/h15-34H,9-14H2,1-8H3.
What are the key properties of 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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?
2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 472.81 g/mol, XLogP of 4.79, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diethyl-3,7,8,13,17,18-hexamethyl-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 126620901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).