(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin

C52H48N4 — CID 101041743

IUPAC(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
SMILESCCc1c2[nH]c(c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1[nH]c(c(CC)c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C52H48N4/c1-5-37-38(6-2)50-46(34-23-15-10-16-24-34)42-31-32-44(54-42)48(36-27-19-12-20-28-36)52-40(8-4)39(7-3)51(56-52)47(35-25-17-11-18-26-35)43-30-29-41(53-43)45(49(37)55-50)33-21-13-9-14-22-33/h9-32,53-56H,5-8H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-45-,50-46-,51-47-,52-48-
InChIKeyTUIPGVXQSBHUFR-VIJQYTMKSA-N
MW728.98 g/mol
LogP8.55
Rot. Bonds8

About (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin

(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 101041743) has the molecular formula C52H48N4 and a molecular weight of 728.98 g/mol. Its IUPAC name is (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
PubChem CID101041743
Molecular FormulaC52H48N4
Molecular Weight728.98 g/mol
Exact Mass728.39
IUPAC Name(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin
SMILESCCc1c2[nH]c(c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1[nH]c(c(CC)c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
InChIInChI=1S/C52H48N4/c1-5-37-38(6-2)50-46(34-23-15-10-16-24-34)42-31-32-44(54-42)48(36-27-19-12-20-28-36)52-40(8-4)39(7-3)51(56-52)47(35-25-17-11-18-26-35)43-30-29-41(53-43)45(49(37)55-50)33-21-13-9-14-22-33/h9-32,53-56H,5-8H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-45-,50-46-,51-47-,52-48-
InChIKeyTUIPGVXQSBHUFR-VIJQYTMKSA-N
XLogP8.55
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Analyze (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

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2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin (CID 101041743) is (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin is CCc1c2[nH]c(c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1[nH]c(c(CC)c1CC)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.
What is the InChIKey of (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is TUIPGVXQSBHUFR-VIJQYTMKSA-N. The full InChI is InChI=1S/C52H48N4/c1-5-37-38(6-2)50-46(34-23-15-10-16-24-34)42-31-32-44(54-42)48(36-27-19-12-20-28-36)52-40(8-4)39(7-3)51(56-52)47(35-25-17-11-18-26-35)43-30-29-41(53-43)45(49(37)55-50)33-21-13-9-14-22-33/h9-32,53-56H,5-8H2,1-4H3/b45-41-,46-42-,47-43-,48-44-,49-45-,50-46-,51-47-,52-48-.
What are the key properties of (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin?
(5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 728.98 g/mol, XLogP of 8.55, 8 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,15Z,19Z)-2,3,12,13-tetraethyl-5,10,15,20-tetraphenyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 101041743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).