5,10,15-tris(4-methylphenyl)-21H-corrin

C40H30N4 — CID 102489052

IUPAC5,10,15-tris(4-methylphenyl)-21H-corrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1
InChIInChI=1S/C40H30N4/c1-24-4-10-27(11-5-24)38-32-18-16-30(41-32)31-17-19-33(42-31)39(28-12-6-25(2)7-13-28)35-21-23-37(44-35)40(36-22-20-34(38)43-36)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b31-30-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-
InChIKeyMGTCBFUHEWBXIV-OZOLWRCISA-N
MW566.71 g/mol
LogP7.12
Rot. Bonds3

About 5,10,15-tris(4-methylphenyl)-21H-corrin

5,10,15-tris(4-methylphenyl)-21H-corrin (PubChem CID 102489052) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(4-methylphenyl)-21H-corrin
PubChem CID102489052
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name5,10,15-tris(4-methylphenyl)-21H-corrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1
InChIInChI=1S/C40H30N4/c1-24-4-10-27(11-5-24)38-32-18-16-30(41-32)31-17-19-33(42-31)39(28-12-6-25(2)7-13-28)35-21-23-37(44-35)40(36-22-20-34(38)43-36)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b31-30-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-
InChIKeyMGTCBFUHEWBXIV-OZOLWRCISA-N
XLogP7.12
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-Bis(2,3,4,5,6-pentafluorophenyl)-12,13-diphenyl-17,18,19-triazatetracyclo[12.2.1.13,6.18,11]nonadeca-1(17),2,4,6(19),7,9,11,13,15-nonaene
CID 101793843
CID 518895
CID 518895
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-21H-corrin
CID 50878545
5,10,15-tris(2,6-difluorophenyl)-21H-corrin
CID 87498317
(1Z,6Z,11Z)-17-iodo-6,11,16-triphenyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.112,15]tetracosa-1,3,5(24),6,8,10(23),11,13,15,18(21),19-undecaene
CID 137278667
CID 138984937
CID 138984937
A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1)
CID 17756766
5,10,15-tris(4-fluorophenyl)-21H-corrin
CID 102489054
2,7,12,17-Tetraphenyl-24-(trifluoromethyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 136159564
24-(1,1,2,2,2-Pentafluoroethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 136159576
2,7,12,17-Tetrakis(4-methylphenyl)-24-(trifluoromethyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 136159582
2,7,12,17-Tetrakis(4-methylphenyl)-24-(1,1,2,2,2-pentafluoroethyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 136159583

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methylphenyl)-21H-corrin?
The IUPAC name of 5,10,15-tris(4-methylphenyl)-21H-corrin (CID 102489052) is 5,10,15-tris(4-methylphenyl)-21H-corrin.
What is the SMILES notation for 5,10,15-tris(4-methylphenyl)-21H-corrin?
The canonical SMILES for 5,10,15-tris(4-methylphenyl)-21H-corrin is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([nH]3)=C3\C=CC2=N3)cc1.
What is the InChIKey of 5,10,15-tris(4-methylphenyl)-21H-corrin?
The InChIKey is MGTCBFUHEWBXIV-OZOLWRCISA-N. The full InChI is InChI=1S/C40H30N4/c1-24-4-10-27(11-5-24)38-32-18-16-30(41-32)31-17-19-33(42-31)39(28-12-6-25(2)7-13-28)35-21-23-37(44-35)40(36-22-20-34(38)43-36)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b31-30-,38-32-,38-34-,39-33-,39-35-,40-36-,40-37-.
What are the key properties of 5,10,15-tris(4-methylphenyl)-21H-corrin?
5,10,15-tris(4-methylphenyl)-21H-corrin has a molecular weight of 566.71 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-methylphenyl)-21H-corrin is sourced from PubChem (CID 102489052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).