S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate

C63H52N4OS — CID 87643566

IUPACS-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(/C3=C4\C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC3=N4)cc2)cc1
InChIInChI=1S/C63H52N4OS/c1-35-29-38(4)57(39(5)30-35)61-51-23-21-49(64-51)60(47-17-13-45(14-18-47)11-12-46-15-19-48(20-16-46)69-44(10)68)50-22-24-52(65-50)62(58-40(6)31-36(2)32-41(58)7)54-26-28-56(67-54)63(55-27-25-53(61)66-55)59-42(8)33-37(3)34-43(59)9/h13-34H,1-10H3/b60-49-,60-50-,61-51+,61-53+,62-52+,62-54+,63-55+,63-56+
InChIKeyAIBWOBNSVCVTTL-JIQXYFTHSA-N
MW913.20 g/mol
LogP14.50
Rot. Bonds5

About S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 87643566) has the molecular formula C63H52N4OS and a molecular weight of 913.20 g/mol. Its IUPAC name is S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
PubChem CID87643566
Molecular FormulaC63H52N4OS
Molecular Weight913.20 g/mol
Exact Mass912.39
IUPAC NameS-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(/C3=C4\C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC3=N4)cc2)cc1
InChIInChI=1S/C63H52N4OS/c1-35-29-38(4)57(39(5)30-35)61-51-23-21-49(64-51)60(47-17-13-45(14-18-47)11-12-46-15-19-48(20-16-46)69-44(10)68)50-22-24-52(65-50)62(58-40(6)31-36(2)32-41(58)7)54-26-28-56(67-54)63(55-27-25-53(61)66-55)59-42(8)33-37(3)34-43(59)9/h13-34H,1-10H3/b60-49-,60-50-,61-51+,61-53+,62-52+,62-54+,63-55+,63-56+
InChIKeyAIBWOBNSVCVTTL-JIQXYFTHSA-N
XLogP14.50
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.20
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate (CID 87643566) is S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(/C3=C4\C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC3=N4)cc2)cc1.
What is the InChIKey of S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is AIBWOBNSVCVTTL-JIQXYFTHSA-N. The full InChI is InChI=1S/C63H52N4OS/c1-35-29-38(4)57(39(5)30-35)61-51-23-21-49(64-51)60(47-17-13-45(14-18-47)11-12-46-15-19-48(20-16-46)69-44(10)68)50-22-24-52(65-50)62(58-40(6)31-36(2)32-41(58)7)54-26-28-56(67-54)63(55-27-25-53(61)66-55)59-42(8)33-37(3)34-43(59)9/h13-34H,1-10H3/b60-49-,60-50-,61-51+,61-53+,62-52+,62-54+,63-55+,63-56+.
What are the key properties of S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 913.20 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 87643566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).