methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate

C46H34N4O2 — CID 99648033

IUPACmethyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H34N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,47-50H,1H3
InChIKeyIBVUGZHADOIQDP-UHFFFAOYSA-N
MW674.80 g/mol
LogP6.09
Rot. Bonds5

About methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate

methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate (PubChem CID 99648033) has the molecular formula C46H34N4O2 and a molecular weight of 674.80 g/mol. Its IUPAC name is methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate
PubChem CID99648033
Molecular FormulaC46H34N4O2
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC Namemethyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H34N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,47-50H,1H3
InChIKeyIBVUGZHADOIQDP-UHFFFAOYSA-N
XLogP6.09
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate?
The IUPAC name of methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate (CID 99648033) is methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate?
The canonical SMILES for methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate is COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3ccccc3)c3ccc([nH]3)C(c3ccccc3)=c3ccc([nH]3)=C(c3ccccc3)c3ccc2[nH]3)cc1.
What is the InChIKey of methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate?
The InChIKey is IBVUGZHADOIQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2/c1-52-46(51)33-19-17-32(18-20-33)45-40-27-25-38(49-40)43(30-13-7-3-8-14-30)36-23-21-34(47-36)42(29-11-5-2-6-12-29)35-22-24-37(48-35)44(31-15-9-4-10-16-31)39-26-28-41(45)50-39/h2-28,47-50H,1H3.
What are the key properties of methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate?
methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate has a molecular weight of 674.80 g/mol, XLogP of 6.09, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(10,15,20-triphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)benzoate is sourced from PubChem (CID 99648033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).