8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

C25H26Br2N4O — CID 45113057

IUPAC8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3cc(Br)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H26Br2N4O/c1-24(2)11-15-8-18-16(26)6-13(28-18)9-21-25(3,4)12-19(31-21)23(32-5)22-17(27)7-14(30-22)10-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-8-,18-8-,20-10-,21-9-,23-19+,23-22+
InChIKeyNCLBJIBXFUZEMK-IJXUZEOBSA-N
MW558.32 g/mol
LogP6.89
Rot. Bonds1

About 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin

8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 45113057) has the molecular formula C25H26Br2N4O and a molecular weight of 558.32 g/mol. Its IUPAC name is 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID45113057
Molecular FormulaC25H26Br2N4O
Molecular Weight558.32 g/mol
Exact Mass556.05
IUPAC Name8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3cc(Br)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H26Br2N4O/c1-24(2)11-15-8-18-16(26)6-13(28-18)9-21-25(3,4)12-19(31-21)23(32-5)22-17(27)7-14(30-22)10-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-8-,18-8-,20-10-,21-9-,23-19+,23-22+
InChIKeyNCLBJIBXFUZEMK-IJXUZEOBSA-N
XLogP6.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.32
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin (CID 45113057) is 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3cc(Br)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2.
What is the InChIKey of 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is NCLBJIBXFUZEMK-IJXUZEOBSA-N. The full InChI is InChI=1S/C25H26Br2N4O/c1-24(2)11-15-8-18-16(26)6-13(28-18)9-21-25(3,4)12-19(31-21)23(32-5)22-17(27)7-14(30-22)10-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-8-,18-8-,20-10-,21-9-,23-19+,23-22+.
What are the key properties of 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin?
8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 558.32 g/mol, XLogP of 6.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-dibromo-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 45113057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).