2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin

C44H28Br8N8 — CID 123212106

IUPAC2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1ccnc(C2=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c2c(Br)c3Br)c1
InChIInChI=1S/C44H28Br8N8/c1-17-5-9-53-21(13-17)25-37-29(45)31(47)39(57-37)26(22-14-18(2)6-10-54-22)41-33(49)35(51)43(59-41)28(24-16-20(4)8-12-56-24)44-36(52)34(50)42(60-44)27(23-15-19(3)7-11-55-23)40-32(48)30(46)38(25)58-40/h5-16,57-60H,1-4H3
InChIKeyAWEDIHZCOAJKHT-UHFFFAOYSA-N
MW1308.00 g/mol
LogP11.22
Rot. Bonds4

About 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin

2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 123212106) has the molecular formula C44H28Br8N8 and a molecular weight of 1308.00 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID123212106
Molecular FormulaC44H28Br8N8
Molecular Weight1308.00 g/mol
Exact Mass1299.59
IUPAC Name2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1ccnc(C2=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c2c(Br)c3Br)c1
InChIInChI=1S/C44H28Br8N8/c1-17-5-9-53-21(13-17)25-37-29(45)31(47)39(57-37)26(22-14-18(2)6-10-54-22)41-33(49)35(51)43(59-41)28(24-16-20(4)8-12-56-24)44-36(52)34(50)42(60-44)27(23-15-19(3)7-11-55-23)40-32(48)30(46)38(25)58-40/h5-16,57-60H,1-4H3
InChIKeyAWEDIHZCOAJKHT-UHFFFAOYSA-N
XLogP11.22
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.00
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
5,10,15,20-Tetra(1-methyl-4-pyridyl)-porphyrin
CID 4234
(5Z,9Z,14Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,22,24-tetrahydroporphyrin
CID 136037251
2,7,12,17-Tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaene tetrabromide
CID 25170698
5-(4-Bromophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
CID 135407394
FeTMPyP
CID 135462986
meso-Tetra(2-pyridyl)porphine
CID 5147850
Ni(ii) meso-tetra (4-pyridyl) porphine
CID 4129663
5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphyrin nickel
CID 138115074
5,15-Bis(4-bromophenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136726274
5,10-Bis(4-bromophenyl)-15,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137648926

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin (CID 123212106) is 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin is Cc1ccnc(C2=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c(c(Br)c3Br)C(c3cc(C)ccn3)=c3[nH]c(c(Br)c3Br)=C(c3cc(C)ccn3)c3[nH]c2c(Br)c3Br)c1.
What is the InChIKey of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is AWEDIHZCOAJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28Br8N8/c1-17-5-9-53-21(13-17)25-37-29(45)31(47)39(57-37)26(22-14-18(2)6-10-54-22)41-33(49)35(51)43(59-41)28(24-16-20(4)8-12-56-24)44-36(52)34(50)42(60-44)27(23-15-19(3)7-11-55-23)40-32(48)30(46)38(25)58-40/h5-16,57-60H,1-4H3.
What are the key properties of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin?
2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1308.00 g/mol, XLogP of 11.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(4-methyl-2-pyridinyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123212106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).