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

C38H37BrN4 — CID 16741319

IUPAC8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCc1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(cc2[nH]3)C(C)(C)C6)c(Br)c5-c2ccc(C)cc2)C(C)(C)C4)cc1
InChIInChI=1S/C38H37BrN4/c1-22-7-11-24(12-8-22)29-16-26-15-27-20-37(3,4)34(41-27)19-31-35(25-13-9-23(2)10-14-25)36(39)32(43-31)17-28-21-38(5,6)33(42-28)18-30(29)40-26/h7-19,40,43H,20-21H2,1-6H3/b26-15-,27-15-,28-17-,30-18-,31-19-,32-17-,33-18-,34-19-
InChIKeySAXMTTABRITKCI-SVVMRPQNSA-N
MW629.65 g/mol
LogP10.07
Rot. Bonds2

About 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin

8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (PubChem CID 16741319) has the molecular formula C38H37BrN4 and a molecular weight of 629.65 g/mol. Its IUPAC name is 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
PubChem CID16741319
Molecular FormulaC38H37BrN4
Molecular Weight629.65 g/mol
Exact Mass628.22
IUPAC Name8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
SMILESCc1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(cc2[nH]3)C(C)(C)C6)c(Br)c5-c2ccc(C)cc2)C(C)(C)C4)cc1
InChIInChI=1S/C38H37BrN4/c1-22-7-11-24(12-8-22)29-16-26-15-27-20-37(3,4)34(41-27)19-31-35(25-13-9-23(2)10-14-25)36(39)32(43-31)17-28-21-38(5,6)33(42-28)18-30(29)40-26/h7-19,40,43H,20-21H2,1-6H3/b26-15-,27-15-,28-17-,30-18-,31-19-,32-17-,33-18-,34-19-
InChIKeySAXMTTABRITKCI-SVVMRPQNSA-N
XLogP10.07
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

10-(2-methoxyethoxy)-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin
CID 90327574
8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
CID 71076679
8-bromo-18-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-10-methoxy-3,3,13,13-tetramethyl-2,12,22,24-tetrahydroporphyrin
CID 169180167
1-(12-acetyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl)ethanone
CID 71110781
4-(13,13-dimethyl-8,18-diphenyl-22,24-dihydro-12H-porphyrin-5-yl)-N-(4,4-dimethyl-3-oxopentyl)benzamide
CID 177045487
methyl 4-[12-[4-(21,23-dihydroporphyrin-5-yl)phenyl]-20-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]benzoate
CID 169180168
3,3-dimethyl-15-(4-methylphenyl)-8,18-bis(2-phenanthren-9-ylethynyl)-22,23-dihydro-2H-porphyrin
CID 122205957
methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 167678894
diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
CID 134265555
diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
CID 45113283
4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide
CID 169180170
(12-bromo-10-methoxy-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl) thiohypobromite
CID 142365677

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The IUPAC name of 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin (CID 16741319) is 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin.
What is the SMILES notation for 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The canonical SMILES for 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is Cc1ccc(-c2cc3cc4nc(cc5[nH]c(cc6nc(cc2[nH]3)C(C)(C)C6)c(Br)c5-c2ccc(C)cc2)C(C)(C)C4)cc1.
What is the InChIKey of 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
The InChIKey is SAXMTTABRITKCI-SVVMRPQNSA-N. The full InChI is InChI=1S/C38H37BrN4/c1-22-7-11-24(12-8-22)29-16-26-15-27-20-37(3,4)34(41-27)19-31-35(25-13-9-23(2)10-14-25)36(39)32(43-31)17-28-21-38(5,6)33(42-28)18-30(29)40-26/h7-19,40,43H,20-21H2,1-6H3/b26-15-,27-15-,28-17-,30-18-,31-19-,32-17-,33-18-,34-19-.
What are the key properties of 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin?
8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin has a molecular weight of 629.65 g/mol, XLogP of 10.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3,13,13-tetramethyl-7,17-bis(4-methylphenyl)-2,12,22,24-tetrahydroporphyrin is sourced from PubChem (CID 16741319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).