8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

C29H54N4 — CID 91046829

IUPAC8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCCC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3CC
InChIInChI=1S/C29H54N4/c1-9-20-18(7)24-11-22-14(3)16(5)28(32-22)29-17(6)15(4)23(33-29)12-25-19(8)21(10-2)27(31-25)13-26(20)30-24/h14-33H,9-13H2,1-8H3
InChIKeyIROONZCHGFVSEX-UHFFFAOYSA-N
MW458.78 g/mol
LogP4.40
Rot. Bonds2

About 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin

8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (PubChem CID 91046829) has the molecular formula C29H54N4 and a molecular weight of 458.78 g/mol. Its IUPAC name is 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.

Molecular Properties

Compound Name8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
PubChem CID91046829
Molecular FormulaC29H54N4
Molecular Weight458.78 g/mol
Exact Mass458.43
IUPAC Name8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin
SMILESCCC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3CC
InChIInChI=1S/C29H54N4/c1-9-20-18(7)24-11-22-14(3)16(5)28(32-22)29-17(6)15(4)23(33-29)12-25-19(8)21(10-2)27(31-25)13-26(20)30-24/h14-33H,9-13H2,1-8H3
InChIKeyIROONZCHGFVSEX-UHFFFAOYSA-N
XLogP4.40
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.78
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The IUPAC name of 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin (CID 91046829) is 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin.
What is the SMILES notation for 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The canonical SMILES for 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is CCC1C2CC3NC(CC4NC(C(C)C4C)C4NC(CC(N2)C1C)C(C)C4C)C(C)C3CC.
What is the InChIKey of 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
The InChIKey is IROONZCHGFVSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4/c1-9-20-18(7)24-11-22-14(3)16(5)28(32-22)29-17(6)15(4)23(33-29)12-25-19(8)21(10-2)27(31-25)13-26(20)30-24/h14-33H,9-13H2,1-8H3.
What are the key properties of 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin?
8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin has a molecular weight of 458.78 g/mol, XLogP of 4.40, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-diethyl-2,3,7,13,17,18-hexamethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin is sourced from PubChem (CID 91046829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).