(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite

C25H26Br2N4OS — CID 142365677

IUPAC(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite
SMILESCOc1c2nc(cc3cc(SBr)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H26Br2N4OS/c1-24(2)11-15-7-17-19(33-27)8-14(28-17)10-21-25(3,4)12-18(31-21)23(32-5)22-16(26)6-13(30-22)9-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-7-,17-7-,20-9-,21-10-,23-18+,23-22+
InChIKeyJJVQQQYQVJHYRL-GXARPQQCSA-N
MW590.39 g/mol
LogP7.53
Rot. Bonds2

About (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite

(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite (PubChem CID 142365677) has the molecular formula C25H26Br2N4OS and a molecular weight of 590.39 g/mol. Its IUPAC name is (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite.

Molecular Properties

Compound Name(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite
PubChem CID142365677
Molecular FormulaC25H26Br2N4OS
Molecular Weight590.39 g/mol
Exact Mass588.02
IUPAC Name(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite
SMILESCOc1c2nc(cc3cc(SBr)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2
InChIInChI=1S/C25H26Br2N4OS/c1-24(2)11-15-7-17-19(33-27)8-14(28-17)10-21-25(3,4)12-18(31-21)23(32-5)22-16(26)6-13(30-22)9-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-7-,17-7-,20-9-,21-10-,23-18+,23-22+
InChIKeyJJVQQQYQVJHYRL-GXARPQQCSA-N
XLogP7.53
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.39
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite?
The IUPAC name of (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite (CID 142365677) is (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite.
What is the SMILES notation for (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite?
The canonical SMILES for (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite is COc1c2nc(cc3cc(SBr)c(cc4nc(cc5cc(Br)c1[nH]5)C(C)(C)C4)[nH]3)C(C)(C)C2.
What is the InChIKey of (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite?
The InChIKey is JJVQQQYQVJHYRL-GXARPQQCSA-N. The full InChI is InChI=1S/C25H26Br2N4OS/c1-24(2)11-15-7-17-19(33-27)8-14(28-17)10-21-25(3,4)12-18(31-21)23(32-5)22-16(26)6-13(30-22)9-20(24)29-15/h6-10,28,30H,11-12H2,1-5H3/b13-9-,14-10-,15-7-,17-7-,20-9-,21-10-,23-18+,23-22+.
What are the key properties of (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite?
(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite has a molecular weight of 590.39 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite is sourced from PubChem (CID 142365677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).