5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin

C50H41BrN4 — CID 66999937

IUPAC5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(Br)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C50H41BrN4/c1-6-29-50(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(52-40)46(34-13-9-32(4)10-14-34)42-25-27-44(54-42)49(51)45-28-26-43(55-45)47(39-22-24-41(48)53-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+
InChIKeyZLSMCOWNTXSWGV-YKEBKZFASA-N
MW777.81 g/mol
LogP12.47
Rot. Bonds10

About 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin

5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin (PubChem CID 66999937) has the molecular formula C50H41BrN4 and a molecular weight of 777.81 g/mol. Its IUPAC name is 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin.

Molecular Properties

Compound Name5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
PubChem CID66999937
Molecular FormulaC50H41BrN4
Molecular Weight777.81 g/mol
Exact Mass776.25
IUPAC Name5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(Br)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C50H41BrN4/c1-6-29-50(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(52-40)46(34-13-9-32(4)10-14-34)42-25-27-44(54-42)49(51)45-28-26-43(55-45)47(39-22-24-41(48)53-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+
InChIKeyZLSMCOWNTXSWGV-YKEBKZFASA-N
XLogP12.47
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.81
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The IUPAC name of 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin (CID 66999937) is 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin.
What is the SMILES notation for 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The canonical SMILES for 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin is C=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(Br)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
The InChIKey is ZLSMCOWNTXSWGV-YKEBKZFASA-N. The full InChI is InChI=1S/C50H41BrN4/c1-6-29-50(30-7-2,31-8-3)37-19-17-36(18-20-37)48-40-23-21-38(52-40)46(34-13-9-32(4)10-14-34)42-25-27-44(54-42)49(51)45-28-26-43(55-45)47(39-22-24-41(48)53-39)35-15-11-33(5)12-16-35/h6-28H,1-3,29-31H2,4-5H3/b46-38-,46-42-,47-39-,47-43-,48-40-,48-41-,49-44+,49-45+.
What are the key properties of 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin?
5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin has a molecular weight of 777.81 g/mol, XLogP of 12.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-10,20-bis(4-methylphenyl)-15-[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]porphyrin is sourced from PubChem (CID 66999937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).