15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin

C34H25BrN4 — CID 177413008

IUPAC15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin
SMILESCc1cccc(-c2c3nc(c(Br)c4nc(c(-c5cccc(C)c5)c5ccc(cc6ccc2[nH]6)[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C34H25BrN4/c1-20-5-3-7-22(17-20)32-26-11-9-24(36-26)19-25-10-12-27(37-25)33(23-8-4-6-21(2)18-23)29-14-16-31(39-29)34(35)30-15-13-28(32)38-30/h3-19,36-37H,1-2H3/b24-19-,25-19-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+
InChIKeyBPFMTICYBVMCEB-VRKXUCIUSA-N
MW569.51 g/mol
LogP9.37
Rot. Bonds2

About 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin

15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin (PubChem CID 177413008) has the molecular formula C34H25BrN4 and a molecular weight of 569.51 g/mol. Its IUPAC name is 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin
PubChem CID177413008
Molecular FormulaC34H25BrN4
Molecular Weight569.51 g/mol
Exact Mass568.13
IUPAC Name15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin
SMILESCc1cccc(-c2c3nc(c(Br)c4nc(c(-c5cccc(C)c5)c5ccc(cc6ccc2[nH]6)[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C34H25BrN4/c1-20-5-3-7-22(17-20)32-26-11-9-24(36-26)19-25-10-12-27(37-25)33(23-8-4-6-21(2)18-23)29-14-16-31(39-29)34(35)30-15-13-28(32)38-30/h3-19,36-37H,1-2H3/b24-19-,25-19-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+
InChIKeyBPFMTICYBVMCEB-VRKXUCIUSA-N
XLogP9.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

10-bromo-5,15-diphenyl-21,23-dihydroporphyrin;10,20-diphenyl-21,22-dihydroporphyrin
CID 173159582
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
15-(4-methoxyphenyl)-10,20-diphenyl-21,22-dihydroporphyrin
CID 10603098
15-[(E)-2-bromoethenyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 10769334
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
10,20-diphenyl-15-(trifluoromethyl)-21,22-dihydroporphyrin
CID 11497978
15-chloro-10-fluoro-20-phenyl-21,22-dihydroporphyrin
CID 70656299
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
CID 162517667
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852

Frequently Asked Questions

What is the IUPAC name of 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin (CID 177413008) is 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin is Cc1cccc(-c2c3nc(c(Br)c4nc(c(-c5cccc(C)c5)c5ccc(cc6ccc2[nH]6)[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin?
The InChIKey is BPFMTICYBVMCEB-VRKXUCIUSA-N. The full InChI is InChI=1S/C34H25BrN4/c1-20-5-3-7-22(17-20)32-26-11-9-24(36-26)19-25-10-12-27(37-25)33(23-8-4-6-21(2)18-23)29-14-16-31(39-29)34(35)30-15-13-28(32)38-30/h3-19,36-37H,1-2H3/b24-19-,25-19-,32-26-,32-28-,33-27-,33-29-,34-30+,34-31+.
What are the key properties of 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin?
15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin has a molecular weight of 569.51 g/mol, XLogP of 9.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 177413008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).