5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C47H43BrN4 — CID 135545252

IUPAC5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C47H43BrN4/c1-24-18-27(4)41(28(5)19-24)44-33-10-12-35(49-33)45(42-29(6)20-25(2)21-30(42)7)37-14-16-39(51-37)47(48)40-17-15-38(52-40)46(36-13-11-34(44)50-36)43-31(8)22-26(3)23-32(43)9/h10-23,49,52H,1-9H3/b44-33+,44-34+,45-35+,45-37+,46-36+,46-38+,47-39+,47-40+
InChIKeyOFPZXXIWONOUPQ-GFMVYPLISA-N
MW743.79 g/mol
LogP13.19
Rot. Bonds3

About 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 135545252) has the molecular formula C47H43BrN4 and a molecular weight of 743.79 g/mol. Its IUPAC name is 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
PubChem CID135545252
Molecular FormulaC47H43BrN4
Molecular Weight743.79 g/mol
Exact Mass742.27
IUPAC Name5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C47H43BrN4/c1-24-18-27(4)41(28(5)19-24)44-33-10-12-35(49-33)45(42-29(6)20-25(2)21-30(42)7)37-14-16-39(51-37)47(48)40-17-15-38(52-40)46(36-13-11-34(44)50-36)43-31(8)22-26(3)23-32(43)9/h10-23,49,52H,1-9H3/b44-33+,44-34+,45-35+,45-37+,46-36+,46-38+,47-39+,47-40+
InChIKeyOFPZXXIWONOUPQ-GFMVYPLISA-N
XLogP13.19
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
15-(4-bromophenyl)-5-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10920069
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
4-[20-bromo-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 135964269
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 102395901
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278

Frequently Asked Questions

What is the IUPAC name of 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 135545252) is 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The InChIKey is OFPZXXIWONOUPQ-GFMVYPLISA-N. The full InChI is InChI=1S/C47H43BrN4/c1-24-18-27(4)41(28(5)19-24)44-33-10-12-35(49-33)45(42-29(6)20-25(2)21-30(42)7)37-14-16-39(51-37)47(48)40-17-15-38(52-40)46(36-13-11-34(44)50-36)43-31(8)22-26(3)23-32(43)9/h10-23,49,52H,1-9H3/b44-33+,44-34+,45-35+,45-37+,46-36+,46-38+,47-39+,47-40+.
What are the key properties of 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 743.79 g/mol, XLogP of 13.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135545252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).