10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C52H44N4 — CID 11411742

IUPAC10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESC=CCc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H44N4/c1-7-8-36-13-19-39(20-14-36)51-42-23-21-40(53-42)49(37-15-9-31(2)10-16-37)44-25-27-46(55-44)52(48-34(5)29-33(4)30-35(48)6)47-28-26-45(56-47)50(41-22-24-43(51)54-41)38-17-11-32(3)12-18-38/h7,9-30,53-54H,1,8H2,2-6H3/b49-40-,49-44-,50-41-,50-45-,51-42-,51-43-,52-46+,52-47+
InChIKeyVHUBDDNIVTUIQD-KECZYOECSA-N
MW724.95 g/mol
LogP13.59
Rot. Bonds6

About 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 11411742) has the molecular formula C52H44N4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
PubChem CID11411742
Molecular FormulaC52H44N4
Molecular Weight724.95 g/mol
Exact Mass724.36
IUPAC Name10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESC=CCc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H44N4/c1-7-8-36-13-19-39(20-14-36)51-42-23-21-40(53-42)49(37-15-9-31(2)10-16-37)44-25-27-46(55-44)52(48-34(5)29-33(4)30-35(48)6)47-28-26-45(56-47)50(41-22-24-43(51)54-41)38-17-11-32(3)12-18-38/h7,9-30,53-54H,1,8H2,2-6H3/b49-40-,49-44-,50-41-,50-45-,51-42-,51-43-,52-46+,52-47+
InChIKeyVHUBDDNIVTUIQD-KECZYOECSA-N
XLogP13.59
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 11411742) is 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is C=CCc1ccc(-c2c3ccc([nH]3)c(-c3ccc(C)cc3)c3nc(c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is VHUBDDNIVTUIQD-KECZYOECSA-N. The full InChI is InChI=1S/C52H44N4/c1-7-8-36-13-19-39(20-14-36)51-42-23-21-40(53-42)49(37-15-9-31(2)10-16-37)44-25-27-46(55-44)52(48-34(5)29-33(4)30-35(48)6)47-28-26-45(56-47)50(41-22-24-43(51)54-41)38-17-11-32(3)12-18-38/h7,9-30,53-54H,1,8H2,2-6H3/b49-40-,49-44-,50-41-,50-45-,51-42-,51-43-,52-46+,52-47+.
What are the key properties of 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 724.95 g/mol, XLogP of 13.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(4-methylphenyl)-5-(4-prop-2-enylphenyl)-15-(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11411742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).