8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin

C27H30Br2N4O — CID 71076544

IUPAC8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c(Br)c5C)C(C)(C)C4)c(Br)c3C)C(C)(C)C2
InChIInChI=1S/C27H30Br2N4O/c1-13-16-9-21-27(5,6)12-19(32-21)25(34-7)24-23(29)14(2)17(33-24)10-20-26(3,4)11-15(30-20)8-18(31-16)22(13)28/h8-10,31,33H,11-12H2,1-7H3/b15-8-,16-9-,17-10-,18-8-,20-10-,21-9-,25-19+,25-24+
InChIKeyFTVYRVIFLYSFST-OFDDMETOSA-N
MW586.37 g/mol
LogP7.51
Rot. Bonds1

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

8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 71076544) has the molecular formula C27H30Br2N4O and a molecular weight of 586.37 g/mol. Its IUPAC name is 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID71076544
Molecular FormulaC27H30Br2N4O
Molecular Weight586.37 g/mol
Exact Mass584.08
IUPAC Name8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
SMILESCOc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c(Br)c5C)C(C)(C)C4)c(Br)c3C)C(C)(C)C2
InChIInChI=1S/C27H30Br2N4O/c1-13-16-9-21-27(5,6)12-19(32-21)25(34-7)24-23(29)14(2)17(33-24)10-20-26(3,4)11-15(30-20)8-18(31-16)22(13)28/h8-10,31,33H,11-12H2,1-7H3/b15-8-,16-9-,17-10-,18-8-,20-10-,21-9-,25-19+,25-24+
InChIKeyFTVYRVIFLYSFST-OFDDMETOSA-N
XLogP7.51
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.37
LogP ≤ 57.51
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-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin (CID 71076544) is 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin is COc1c2nc(cc3[nH]c(cc4nc(cc5[nH]c1c(Br)c5C)C(C)(C)C4)c(Br)c3C)C(C)(C)C2.
What is the InChIKey of 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is FTVYRVIFLYSFST-OFDDMETOSA-N. The full InChI is InChI=1S/C27H30Br2N4O/c1-13-16-9-21-27(5,6)12-19(32-21)25(34-7)24-23(29)14(2)17(33-24)10-20-26(3,4)11-15(30-20)8-18(31-16)22(13)28/h8-10,31,33H,11-12H2,1-7H3/b15-8-,16-9-,17-10-,18-8-,20-10-,21-9-,25-19+,25-24+.
What are the key properties of 8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
8,18-dibromo-10-methoxy-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 586.37 g/mol, XLogP of 7.51, 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-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 71076544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).