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

C26H28Br2N4 — CID 71076679

IUPAC8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
SMILESCc1c(Br)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(Br)c4C)C(C)(C)C3
InChIInChI=1S/C26H28Br2N4/c1-13-17-9-21-25(3,4)12-16(29-21)8-20-24(28)14(2)18(32-20)10-22-26(5,6)11-15(30-22)7-19(31-17)23(13)27/h7-10,31-32H,11-12H2,1-6H3/b15-7-,16-8-,17-9-,18-10-,19-7-,20-8-,21-9-,22-10-
InChIKeySQGJPGKXUJGHNP-FKAUBEGXSA-N
MW556.35 g/mol
LogP7.50
Rot. Bonds

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

8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin (PubChem CID 71076679) has the molecular formula C26H28Br2N4 and a molecular weight of 556.35 g/mol. Its IUPAC name is 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
PubChem CID71076679
Molecular FormulaC26H28Br2N4
Molecular Weight556.35 g/mol
Exact Mass554.07
IUPAC Name8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
SMILESCc1c(Br)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(Br)c4C)C(C)(C)C3
InChIInChI=1S/C26H28Br2N4/c1-13-17-9-21-25(3,4)12-16(29-21)8-20-24(28)14(2)18(32-20)10-22-26(5,6)11-15(30-22)7-19(31-17)23(13)27/h7-10,31-32H,11-12H2,1-6H3/b15-7-,16-8-,17-9-,18-10-,19-7-,20-8-,21-9-,22-10-
InChIKeySQGJPGKXUJGHNP-FKAUBEGXSA-N
XLogP7.50
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.35
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin (CID 71076679) is 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin is Cc1c(Br)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(Br)c4C)C(C)(C)C3.
What is the InChIKey of 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
The InChIKey is SQGJPGKXUJGHNP-FKAUBEGXSA-N. The full InChI is InChI=1S/C26H28Br2N4/c1-13-17-9-21-25(3,4)12-16(29-21)8-20-24(28)14(2)18(32-20)10-22-26(5,6)11-15(30-22)7-19(31-17)23(13)27/h7-10,31-32H,11-12H2,1-6H3/b15-7-,16-8-,17-9-,18-10-,19-7-,20-8-,21-9-,22-10-.
What are the key properties of 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin?
8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin has a molecular weight of 556.35 g/mol, XLogP of 7.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 71076679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).