5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C68H96N4O2 — CID 90953867

IUPAC5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C68H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51-73-61-43-35-55(36-44-61)67-63-47-39-57(69-63)53-59-41-49-65(71-59)68(66-50-42-60(72-66)54-58-40-48-64(67)70-58)56-37-45-62(46-38-56)74-52-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-50,53-54,69-72H,3-34,51-52H2,1-2H3
InChIKeyAZCQGULAEUEGQT-UHFFFAOYSA-N
MW1001.54 g/mol
LogP16.75
Rot. Bonds38

About 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90953867) has the molecular formula C68H96N4O2 and a molecular weight of 1001.54 g/mol. Its IUPAC name is 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90953867
Molecular FormulaC68H96N4O2
Molecular Weight1001.54 g/mol
Exact Mass1000.75
IUPAC Name5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1
InChIInChI=1S/C68H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51-73-61-43-35-55(36-44-61)67-63-47-39-57(69-63)53-59-41-49-65(71-59)68(66-50-42-60(72-66)54-58-40-48-64(67)70-58)56-37-45-62(46-38-56)74-52-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-50,53-54,69-72H,3-34,51-52H2,1-2H3
InChIKeyAZCQGULAEUEGQT-UHFFFAOYSA-N
XLogP16.75
TPSA81.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.54
LogP ≤ 516.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 90953867) is 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is CCCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3ccc(OCCCCCCCCCCCCCCCCCC)cc3)=c3ccc([nH]3)=Cc3ccc2[nH]3)cc1.
What is the InChIKey of 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is AZCQGULAEUEGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H96N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51-73-61-43-35-55(36-44-61)67-63-47-39-57(69-63)53-59-41-49-65(71-59)68(66-50-42-60(72-66)54-58-40-48-64(67)70-58)56-37-45-62(46-38-56)74-52-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-50,53-54,69-72H,3-34,51-52H2,1-2H3.
What are the key properties of 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1001.54 g/mol, XLogP of 16.75, 38 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90953867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).