2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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

C34H64N4 — CID 126562941

IUPAC2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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)C5CC)C(CC)C4CC)C(C)C3CC
InChIInChI=1S/C34H64N4/c1-9-21-19(7)27-15-31-23(11-3)25(13-5)33(37-31)18-34-26(14-6)24(12-4)32(38-34)16-28-20(8)22(10-2)30(36-28)17-29(21)35-27/h19-38H,9-18H2,1-8H3
InChIKeyLLPSWAOSLFUTTF-UHFFFAOYSA-N
MW528.91 g/mol
LogP6.35
Rot. Bonds6

About 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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

2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 126562941) has the molecular formula C34H64N4 and a molecular weight of 528.91 g/mol. Its IUPAC name is 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 Name2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 CID126562941
Molecular FormulaC34H64N4
Molecular Weight528.91 g/mol
Exact Mass528.51
IUPAC Name2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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)C5CC)C(CC)C4CC)C(C)C3CC
InChIInChI=1S/C34H64N4/c1-9-21-19(7)27-15-31-23(11-3)25(13-5)33(37-31)18-34-26(14-6)24(12-4)32(38-34)16-28-20(8)22(10-2)30(36-28)17-29(21)35-27/h19-38H,9-18H2,1-8H3
InChIKeyLLPSWAOSLFUTTF-UHFFFAOYSA-N
XLogP6.35
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 126562941) is 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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)C5CC)C(CC)C4CC)C(C)C3CC.
What is the InChIKey of 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 LLPSWAOSLFUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N4/c1-9-21-19(7)27-15-31-23(11-3)25(13-5)33(37-31)18-34-26(14-6)24(12-4)32(38-34)16-28-20(8)22(10-2)30(36-28)17-29(21)35-27/h19-38H,9-18H2,1-8H3.
What are the key properties of 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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?
2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 528.91 g/mol, XLogP of 6.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,13,17-hexaethyl-12,18-dimethyl-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 126562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).