ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin

C32H44N4 — CID 91349196

IUPACethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin
SMILESCC.CC.Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=c1[nH]c(c(C)c1C)=C2
InChIInChI=1S/C28H32N4.2C2H6/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22;2*1-2/h9-12,29-32H,1-8H3;2*1-2H3
InChIKeyPIWHFYXTRNCYHG-UHFFFAOYSA-N
MW484.73 g/mol
LogP5.15
Rot. Bonds

About ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin

ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91349196) has the molecular formula C32H44N4 and a molecular weight of 484.73 g/mol. Its IUPAC name is ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Nameethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin
PubChem CID91349196
Molecular FormulaC32H44N4
Molecular Weight484.73 g/mol
Exact Mass484.36
IUPAC Nameethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin
SMILESCC.CC.Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=c1[nH]c(c(C)c1C)=C2
InChIInChI=1S/C28H32N4.2C2H6/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22;2*1-2/h9-12,29-32H,1-8H3;2*1-2H3
InChIKeyPIWHFYXTRNCYHG-UHFFFAOYSA-N
XLogP5.15
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin (CID 91349196) is ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin is CC.CC.Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1C)=Cc1[nH]c(c(C)c1C)C=c1[nH]c(c(C)c1C)=C2.
What is the InChIKey of ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is PIWHFYXTRNCYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4.2C2H6/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22;2*1-2/h9-12,29-32H,1-8H3;2*1-2H3.
What are the key properties of ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin?
ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 484.73 g/mol, XLogP of 5.15, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91349196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).