5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

C68H58N8 — CID 91162594

IUPAC5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=C(c3ccc(C(=C4C=CC=N4)c4ccc[nH]4)cc3)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C68H58N8/c1-39-35-41(3)61(42(4)36-39)67-57-27-23-53(73-57)65(47-19-15-45(16-20-47)63(49-11-7-31-69-49)50-12-8-32-70-50)55-25-29-59(75-55)68(62-43(5)37-40(2)38-44(62)6)60-30-26-56(76-60)66(54-24-28-58(67)74-54)48-21-17-46(18-22-48)64(51-13-9-33-71-51)52-14-10-34-72-52/h7-38,63,69-71,73-76H,1-6H3
InChIKeyQQGGMNCTNLYIBX-UHFFFAOYSA-N
MW987.27 g/mol
LogP11.72
Rot. Bonds9

About 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin

5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91162594) has the molecular formula C68H58N8 and a molecular weight of 987.27 g/mol. Its IUPAC name is 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91162594
Molecular FormulaC68H58N8
Molecular Weight987.27 g/mol
Exact Mass986.48
IUPAC Name5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=C(c3ccc(C(=C4C=CC=N4)c4ccc[nH]4)cc3)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C68H58N8/c1-39-35-41(3)61(42(4)36-39)67-57-27-23-53(73-57)65(47-19-15-45(16-20-47)63(49-11-7-31-69-49)50-12-8-32-70-50)55-25-29-59(75-55)68(62-43(5)37-40(2)38-44(62)6)60-30-26-56(76-60)66(54-24-28-58(67)74-54)48-21-17-46(18-22-48)64(51-13-9-33-71-51)52-14-10-34-72-52/h7-38,63,69-71,73-76H,1-6H3
InChIKeyQQGGMNCTNLYIBX-UHFFFAOYSA-N
XLogP11.72
TPSA122.89 Ų
H-Bond Donors7
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.27
LogP ≤ 511.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 101

Analyze 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91162594) is 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is Cc1cc(C)c(C2=c3ccc([nH]3)=C(c3ccc(C(=C4C=CC=N4)c4ccc[nH]4)cc3)c3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)c3ccc2[nH]3)c(C)c1.
What is the InChIKey of 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is QQGGMNCTNLYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58N8/c1-39-35-41(3)61(42(4)36-39)67-57-27-23-53(73-57)65(47-19-15-45(16-20-47)63(49-11-7-31-69-49)50-12-8-32-70-50)55-25-29-59(75-55)68(62-43(5)37-40(2)38-44(62)6)60-30-26-56(76-60)66(54-24-28-58(67)74-54)48-21-17-46(18-22-48)64(51-13-9-33-71-51)52-14-10-34-72-52/h7-38,63,69-71,73-76H,1-6H3.
What are the key properties of 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin?
5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 987.27 g/mol, XLogP of 11.72, 9 rotatable bonds, 7 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-15-[4-[1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91162594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).