10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

C39H40N4O — CID 11467331

IUPAC10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2
InChIInChI=1S/C39H40N4O/c1-23-8-12-25(13-9-23)29-17-27-16-28-21-38(3,4)35(41-28)20-32-30(26-14-10-24(2)11-15-26)18-33(42-32)37(44-7)34-22-39(5,6)36(43-34)19-31(29)40-27/h8-20,40,42H,21-22H2,1-7H3/b27-16-,28-16-,31-19-,32-20-,35-20-,36-19-,37-33+,37-34+
InChIKeyALDWNPJHZFCIHC-CJHFGKTJSA-N
MW580.78 g/mol
LogP9.31
Rot. Bonds3

About 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (PubChem CID 11467331) has the molecular formula C39H40N4O and a molecular weight of 580.78 g/mol. Its IUPAC name is 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
PubChem CID11467331
Molecular FormulaC39H40N4O
Molecular Weight580.78 g/mol
Exact Mass580.32
IUPAC Name10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2
InChIInChI=1S/C39H40N4O/c1-23-8-12-25(13-9-23)29-17-27-16-28-21-38(3,4)35(41-28)20-32-30(26-14-10-24(2)11-15-26)18-33(42-32)37(44-7)34-22-39(5,6)36(43-34)19-31(29)40-27/h8-20,40,42H,21-22H2,1-7H3/b27-16-,28-16-,31-19-,32-20-,35-20-,36-19-,37-33+,37-34+
InChIKeyALDWNPJHZFCIHC-CJHFGKTJSA-N
XLogP9.31
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 59.31
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-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (CID 11467331) is 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1cc5-c1ccc(C)cc1)C(C)(C)C4)cc3-c1ccc(C)cc1)C(C)(C)C2.
What is the InChIKey of 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The InChIKey is ALDWNPJHZFCIHC-CJHFGKTJSA-N. The full InChI is InChI=1S/C39H40N4O/c1-23-8-12-25(13-9-23)29-17-27-16-28-21-38(3,4)35(41-28)20-32-30(26-14-10-24(2)11-15-26)18-33(42-32)37(44-7)34-22-39(5,6)36(43-34)19-31(29)40-27/h8-20,40,42H,21-22H2,1-7H3/b27-16-,28-16-,31-19-,32-20-,35-20-,36-19-,37-33+,37-34+.
What are the key properties of 10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
10-methoxy-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin has a molecular weight of 580.78 g/mol, XLogP of 9.31, 3 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-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 11467331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).