2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin

C30H36N4 — CID 15471419

IUPAC2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin
SMILESC#Cc1cc2[nH]c1C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C2(C)C
InChIInChI=1S/C30H36N4/c1-10-18-17-25-29(6,7)23-14-13-21(32-23)27(2,3)19-11-12-20(31-19)28(4,5)22-15-16-24(33-22)30(8,9)26(18)34-25/h1,11-17,31-34H,2-9H3
InChIKeyUBOQNPNITABVFJ-UHFFFAOYSA-N
MW452.65 g/mol
LogP6.60
Rot. Bonds

About 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin

2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 15471419) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin
PubChem CID15471419
Molecular FormulaC30H36N4
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin
SMILESC#Cc1cc2[nH]c1C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C2(C)C
InChIInChI=1S/C30H36N4/c1-10-18-17-25-29(6,7)23-14-13-21(32-23)27(2,3)19-11-12-20(31-19)28(4,5)22-15-16-24(33-22)30(8,9)26(18)34-25/h1,11-17,31-34H,2-9H3
InChIKeyUBOQNPNITABVFJ-UHFFFAOYSA-N
XLogP6.60
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin (CID 15471419) is 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin is C#Cc1cc2[nH]c1C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C(C)(C)c1ccc([nH]1)C2(C)C.
What is the InChIKey of 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is UBOQNPNITABVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-10-18-17-25-29(6,7)23-14-13-21(32-23)27(2,3)19-11-12-20(31-19)28(4,5)22-15-16-24(33-22)30(8,9)26(18)34-25/h1,11-17,31-34H,2-9H3.
What are the key properties of 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin?
2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 452.65 g/mol, XLogP of 6.60, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 15471419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).