7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C33H44N4O — CID 45113164

IUPAC7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCCc1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4CC)CC3(C)C
InChIInChI=1S/C33H44N4O/c1-10-20-21(11-2)25-15-29-33(7,8)18-27(36-29)31(38-9)30-23(13-4)22(12-3)26(37-30)16-28-32(5,6)17-19(34-28)14-24(20)35-25/h14-16,35,37H,10-13,17-18H2,1-9H3/b19-14-,24-14-,25-15-,26-16-,28-16-,29-15-,31-27+,31-30+
InChIKeyJEPWLZDJJUVMPK-RLPISHQWSA-N
MW512.74 g/mol
LogP7.61
Rot. Bonds5

About 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 45113164) has the molecular formula C33H44N4O and a molecular weight of 512.74 g/mol. Its IUPAC name is 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID45113164
Molecular FormulaC33H44N4O
Molecular Weight512.74 g/mol
Exact Mass512.35
IUPAC Name7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCCc1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4CC)CC3(C)C
InChIInChI=1S/C33H44N4O/c1-10-20-21(11-2)25-15-29-33(7,8)18-27(36-29)31(38-9)30-23(13-4)22(12-3)26(37-30)16-28-32(5,6)17-19(34-28)14-24(20)35-25/h14-16,35,37H,10-13,17-18H2,1-9H3/b19-14-,24-14-,25-15-,26-16-,28-16-,29-15-,31-27+,31-30+
InChIKeyJEPWLZDJJUVMPK-RLPISHQWSA-N
XLogP7.61
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 45113164) is 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is CCc1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4CC)CC3(C)C.
What is the InChIKey of 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is JEPWLZDJJUVMPK-RLPISHQWSA-N. The full InChI is InChI=1S/C33H44N4O/c1-10-20-21(11-2)25-15-29-33(7,8)18-27(36-29)31(38-9)30-23(13-4)22(12-3)26(37-30)16-28-32(5,6)17-19(34-28)14-24(20)35-25/h14-16,35,37H,10-13,17-18H2,1-9H3/b19-14-,24-14-,25-15-,26-16-,28-16-,29-15-,31-27+,31-30+.
What are the key properties of 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 512.74 g/mol, XLogP of 7.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,17,18-tetraethyl-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 45113164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).