10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C25H28N4O — CID 45113058

IUPAC10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H28N4O/c1-24(2)13-18-10-15-6-7-16(26-15)11-22-25(3,4)14-20(29-22)23(30-5)19-9-8-17(27-19)12-21(24)28-18/h6-12,26-27H,13-14H2,1-5H3/b15-10-,16-11-,17-12-,18-10-,21-12-,22-11-,23-19+,23-20+
InChIKeyZKANKVPJBVYWQM-BAUTTXQLSA-N
MW400.53 g/mol
LogP5.36
Rot. Bonds1

About 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 45113058) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID45113058
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H28N4O/c1-24(2)13-18-10-15-6-7-16(26-15)11-22-25(3,4)14-20(29-22)23(30-5)19-9-8-17(27-19)12-21(24)28-18/h6-12,26-27H,13-14H2,1-5H3/b15-10-,16-11-,17-12-,18-10-,21-12-,22-11-,23-19+,23-20+
InChIKeyZKANKVPJBVYWQM-BAUTTXQLSA-N
XLogP5.36
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 45113058) is 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3ccc(cc4nc(cc5ccc1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2.
What is the InChIKey of 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is ZKANKVPJBVYWQM-BAUTTXQLSA-N. The full InChI is InChI=1S/C25H28N4O/c1-24(2)13-18-10-15-6-7-16(26-15)11-22-25(3,4)14-20(29-22)23(30-5)19-9-8-17(27-19)12-21(24)28-18/h6-12,26-27H,13-14H2,1-5H3/b15-10-,16-11-,17-12-,18-10-,21-12-,22-11-,23-19+,23-20+.
What are the key properties of 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 400.53 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 45113058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).