2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin

C48H38N4 — CID 135480013

IUPAC2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin
SMILESCC1=C(c2ccccc2)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(-c1ccccc1)c5C)C(c1ccccc1)=C4C)c(-c1ccccc1)c3C
InChIInChI=1S/C48H38N4/c1-29-37-25-42-46(34-19-11-6-12-20-34)31(3)39(50-42)27-44-48(36-23-15-8-16-24-36)32(4)40(52-44)28-43-47(35-21-13-7-14-22-35)30(2)38(51-43)26-41(49-37)45(29)33-17-9-5-10-18-33/h5-28,49,52H,1-4H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-
InChIKeyGXGNPHDEMUBOPH-LMWXFGCKSA-N
MW670.86 g/mol
LogP12.22
Rot. Bonds4

About 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin

2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 135480013) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin
PubChem CID135480013
Molecular FormulaC48H38N4
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin
SMILESCC1=C(c2ccccc2)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(-c1ccccc1)c5C)C(c1ccccc1)=C4C)c(-c1ccccc1)c3C
InChIInChI=1S/C48H38N4/c1-29-37-25-42-46(34-19-11-6-12-20-34)31(3)39(50-42)27-44-48(36-23-15-8-16-24-36)32(4)40(52-44)28-43-47(35-21-13-7-14-22-35)30(2)38(51-43)26-41(49-37)45(29)33-17-9-5-10-18-33/h5-28,49,52H,1-4H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-
InChIKeyGXGNPHDEMUBOPH-LMWXFGCKSA-N
XLogP12.22
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461
2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin
CID 135533344
2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane
CID 136811231
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
CID 11072769
4-[4-(2,6-diphenyl-4-pyridinyl)-2,3,5,6-tetramethylphenyl]-2,6-diphenylpyridine
CID 58692905
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
CID 10770426
methyl 3-(3,7,7,12,13,17,18-heptamethyl-10-phenyl-23,24-dihydro-8H-porphyrin-2-yl)propanoate
CID 177426174
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 5245967
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
2-methyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 10031928

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin (CID 135480013) is 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin is CC1=C(c2ccccc2)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(-c1ccccc1)c5C)C(c1ccccc1)=C4C)c(-c1ccccc1)c3C.
What is the InChIKey of 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is GXGNPHDEMUBOPH-LMWXFGCKSA-N. The full InChI is InChI=1S/C48H38N4/c1-29-37-25-42-46(34-19-11-6-12-20-34)31(3)39(50-42)27-44-48(36-23-15-8-16-24-36)32(4)40(52-44)28-43-47(35-21-13-7-14-22-35)30(2)38(51-43)26-41(49-37)45(29)33-17-9-5-10-18-33/h5-28,49,52H,1-4H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-.
What are the key properties of 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin?
2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 670.86 g/mol, XLogP of 12.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetramethyl-3,8,13,18-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).