2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin

C48H42N4 — CID 70398304

IUPAC2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin
SMILESCC1=C(c2ccccc2)C2(C)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(c4ccccc4)NC(C)(C(c4ccccc4)=C3C)C2c2ccccc2)C=C1
InChIInChI=1S/C48H42N4/c1-32-42-30-40-26-25-38(49-40)29-39-27-28-41(50-39)31-48(37-23-15-8-16-24-37)33(2)44(35-19-11-6-12-20-35)47(4,52-48)45(36-21-13-7-14-22-36)46(3,51-42)43(32)34-17-9-5-10-18-34/h5-31,45,49,52H,1-4H3
InChIKeyMTFLFRCZTWMJED-UHFFFAOYSA-N
MW674.89 g/mol
LogP8.69
Rot. Bonds4

About 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin

2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin (PubChem CID 70398304) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin.

Molecular Properties

Compound Name2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin
PubChem CID70398304
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin
SMILESCC1=C(c2ccccc2)C2(C)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(c4ccccc4)NC(C)(C(c4ccccc4)=C3C)C2c2ccccc2)C=C1
InChIInChI=1S/C48H42N4/c1-32-42-30-40-26-25-38(49-40)29-39-27-28-41(50-39)31-48(37-23-15-8-16-24-37)33(2)44(35-19-11-6-12-20-35)47(4,52-48)45(36-21-13-7-14-22-36)46(3,51-42)43(32)34-17-9-5-10-18-34/h5-31,45,49,52H,1-4H3
InChIKeyMTFLFRCZTWMJED-UHFFFAOYSA-N
XLogP8.69
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin?
The IUPAC name of 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin (CID 70398304) is 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin.
What is the SMILES notation for 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin?
The canonical SMILES for 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin is CC1=C(c2ccccc2)C2(C)N=C1C=c1ccc([nH]1)=CC1=NC(=CC3(c4ccccc4)NC(C)(C(c4ccccc4)=C3C)C2c2ccccc2)C=C1.
What is the InChIKey of 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin?
The InChIKey is MTFLFRCZTWMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4/c1-32-42-30-40-26-25-38(49-40)29-39-27-28-41(50-39)31-48(37-23-15-8-16-24-37)33(2)44(35-19-11-6-12-20-35)47(4,52-48)45(36-21-13-7-14-22-36)46(3,51-42)43(32)34-17-9-5-10-18-34/h5-31,45,49,52H,1-4H3.
What are the key properties of 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin?
2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin has a molecular weight of 674.89 g/mol, XLogP of 8.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetramethyl-1,3,5,7-tetraphenyl-21,23-dihydro-5H-porphyrin is sourced from PubChem (CID 70398304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).