2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin

C52H46N4 — CID 5245967

IUPAC2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
SMILESCC1=C(C)c2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(C)c3C)c(-c3ccccc3)c3[nH]c(c(C)c3C)c2-c2ccccc2)C(C)=C1C
InChIInChI=1S/C52H46N4/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37/h9-28,53-54H,1-8H3/b45-41-,46-42-,47-41-,48-42-,49-43-,50-44-,51-43-,52-44-
InChIKeyTWXQOOJEOIJKJN-PDTFSERUSA-N
MW726.97 g/mol
LogP14.12
Rot. Bonds4

About 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin (PubChem CID 5245967) has the molecular formula C52H46N4 and a molecular weight of 726.97 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
PubChem CID5245967
Molecular FormulaC52H46N4
Molecular Weight726.97 g/mol
Exact Mass726.37
IUPAC Name2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
SMILESCC1=C(C)c2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(C)c3C)c(-c3ccccc3)c3[nH]c(c(C)c3C)c2-c2ccccc2)C(C)=C1C
InChIInChI=1S/C52H46N4/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37/h9-28,53-54H,1-8H3/b45-41-,46-42-,47-41-,48-42-,49-43-,50-44-,51-43-,52-44-
InChIKeyTWXQOOJEOIJKJN-PDTFSERUSA-N
XLogP14.12
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.97
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin with MolForge

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Related Compounds

7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461
phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone
CID 102350875
cobalt;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175010116
manganese;2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 175069416
15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
CID 10795735
6,7,15,16,24,25,33,34-octafluoro-2,11,20,29-tetraphenyl-5,8,14,17,23,26,32,35,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 164815593
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
2,3,5,7,8,10,12,13,15,20-decakis-phenyl-21,23-dihydroporphyrin
CID 101343804
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 136826469
9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
CID 134944051

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin (CID 5245967) is 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin is CC1=C(C)c2nc1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3[nH]c(c(C)c3C)c(-c3ccccc3)c3[nH]c(c(C)c3C)c2-c2ccccc2)C(C)=C1C.
What is the InChIKey of 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin?
The InChIKey is TWXQOOJEOIJKJN-PDTFSERUSA-N. The full InChI is InChI=1S/C52H46N4/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37/h9-28,53-54H,1-8H3/b45-41-,46-42-,47-41-,48-42-,49-43-,50-44-,51-43-,52-44-.
What are the key properties of 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin has a molecular weight of 726.97 g/mol, XLogP of 14.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 5245967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).