10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin

C48H30F8N4O4 — CID 87118113

IUPAC10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin
SMILESCOc1c(F)ccc(-c2c(-c3ccc(F)c(OC)c3F)c3c(-c4ccc(F)c(OC)c4F)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(F)c(OC)c2F)C=C6)[nH]5)C=C4)c1F
InChIInChI=1S/C48H30F8N4O4/c1-61-45-30(49)13-10-27(40(45)53)37-34-17-9-25(59-34)20-24-6-5-22(57-24)19-23-7-8-26(58-23)21-36-38(28-11-14-31(50)46(62-2)41(28)54)39(29-12-15-32(51)47(63-3)42(29)55)44(37)60(36)35-18-16-33(52)48(64-4)43(35)56/h5-21,57H,1-4H3/b22-19-,23-19-,24-20-,25-20-,26-21-,36-21-,37-34-,44-37-
InChIKeyOJXWMFYPDYMVDA-COVKSREASA-N
MW878.78 g/mol
LogP12.27
Rot. Bonds8

About 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin

10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin (PubChem CID 87118113) has the molecular formula C48H30F8N4O4 and a molecular weight of 878.78 g/mol. Its IUPAC name is 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin.

Molecular Properties

Compound Name10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin
PubChem CID87118113
Molecular FormulaC48H30F8N4O4
Molecular Weight878.78 g/mol
Exact Mass878.21
IUPAC Name10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin
SMILESCOc1c(F)ccc(-c2c(-c3ccc(F)c(OC)c3F)c3c(-c4ccc(F)c(OC)c4F)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(F)c(OC)c2F)C=C6)[nH]5)C=C4)c1F
InChIInChI=1S/C48H30F8N4O4/c1-61-45-30(49)13-10-27(40(45)53)37-34-17-9-25(59-34)20-24-6-5-22(57-24)19-23-7-8-26(58-23)21-36-38(28-11-14-31(50)46(62-2)41(28)54)39(29-12-15-32(51)47(63-3)42(29)55)44(37)60(36)35-18-16-33(52)48(64-4)43(35)56/h5-21,57H,1-4H3/b22-19-,23-19-,24-20-,25-20-,26-21-,36-21-,37-34-,44-37-
InChIKeyOJXWMFYPDYMVDA-COVKSREASA-N
XLogP12.27
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.78
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin?
The IUPAC name of 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin (CID 87118113) is 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin.
What is the SMILES notation for 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin?
The canonical SMILES for 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin is COc1c(F)ccc(-c2c(-c3ccc(F)c(OC)c3F)c3c(-c4ccc(F)c(OC)c4F)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(F)c(OC)c2F)C=C6)[nH]5)C=C4)c1F.
What is the InChIKey of 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin?
The InChIKey is OJXWMFYPDYMVDA-COVKSREASA-N. The full InChI is InChI=1S/C48H30F8N4O4/c1-61-45-30(49)13-10-27(40(45)53)37-34-17-9-25(59-34)20-24-6-5-22(57-24)19-23-7-8-26(58-23)21-36-38(28-11-14-31(50)46(62-2)41(28)54)39(29-12-15-32(51)47(63-3)42(29)55)44(37)60(36)35-18-16-33(52)48(64-4)43(35)56/h5-21,57H,1-4H3/b22-19-,23-19-,24-20-,25-20-,26-21-,36-21-,37-34-,44-37-.
What are the key properties of 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin?
10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin has a molecular weight of 878.78 g/mol, XLogP of 12.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13,23-tetrakis(2,4-difluoro-3-methoxyphenyl)-21H-porphyrin is sourced from PubChem (CID 87118113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).