5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C108H160N4O4 — CID 91224675

IUPAC5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc1[nH]2
InChIInChI=1S/C108H160N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-85-113-101-73-61-57-69-89(101)105-93-77-79-95(109-93)106(90-70-58-62-74-102(90)114-86-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(111-97)108(92-72-60-64-76-104(92)116-88-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(112-100)107(96-80-78-94(105)110-96)91-71-59-63-75-103(91)115-87-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-84,109-112H,5-56,65-68,85-88H2,1-4H3
InChIKeyYNRXWVNUENVREQ-UHFFFAOYSA-N
MW1578.49 g/mol
LogP29.74
Rot. Bonds68

About 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91224675) has the molecular formula C108H160N4O4 and a molecular weight of 1578.49 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91224675
Molecular FormulaC108H160N4O4
Molecular Weight1578.49 g/mol
Exact Mass1577.24
IUPAC Name5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc1[nH]2
InChIInChI=1S/C108H160N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-85-113-101-73-61-57-69-89(101)105-93-77-79-95(109-93)106(90-70-58-62-74-102(90)114-86-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(111-97)108(92-72-60-64-76-104(92)116-88-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(112-100)107(96-80-78-94(105)110-96)91-71-59-63-75-103(91)115-87-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-84,109-112H,5-56,65-68,85-88H2,1-4H3
InChIKeyYNRXWVNUENVREQ-UHFFFAOYSA-N
XLogP29.74
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds68
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001578.49
LogP ≤ 529.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91224675) is 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is CCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCC)c2ccc1[nH]2.
What is the InChIKey of 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is YNRXWVNUENVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H160N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-85-113-101-73-61-57-69-89(101)105-93-77-79-95(109-93)106(90-70-58-62-74-102(90)114-86-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)97-81-83-99(111-97)108(92-72-60-64-76-104(92)116-88-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)100-84-82-98(112-100)107(96-80-78-94(105)110-96)91-71-59-63-75-103(91)115-87-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-84,109-112H,5-56,65-68,85-88H2,1-4H3.
What are the key properties of 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1578.49 g/mol, XLogP of 29.74, 68 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2-hexadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91224675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).