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

C70H68N4 — CID 87231287

IUPAC5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(C(CC=C)(CC=C)CC=C)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C70H68N4/c1-13-35-69(36-14-2,37-15-3)53-23-19-51(20-24-53)65-55-27-31-59(71-55)67(63-47(9)41-45(7)42-48(63)10)61-33-29-57(73-61)66(52-21-25-54(26-22-52)70(38-16-4,39-17-5)40-18-6)58-30-34-62(74-58)68(60-32-28-56(65)72-60)64-49(11)43-46(8)44-50(64)12/h13-34,41-44H,1-6,35-40H2,7-12H3/b65-55-,65-56-,66-57-,66-58-,67-59+,67-61+,68-60+,68-62+
InChIKeyDSMZVTVANCALIQ-LNWONSRRSA-N
MW965.34 g/mol
LogP17.47
Rot. Bonds18

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

5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin (PubChem CID 87231287) has the molecular formula C70H68N4 and a molecular weight of 965.34 g/mol. Its IUPAC name is 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin
PubChem CID87231287
Molecular FormulaC70H68N4
Molecular Weight965.34 g/mol
Exact Mass964.54
IUPAC Name5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin
SMILESC=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(C(CC=C)(CC=C)CC=C)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C70H68N4/c1-13-35-69(36-14-2,37-15-3)53-23-19-51(20-24-53)65-55-27-31-59(71-55)67(63-47(9)41-45(7)42-48(63)10)61-33-29-57(73-61)66(52-21-25-54(26-22-52)70(38-16-4,39-17-5)40-18-6)58-30-34-62(74-58)68(60-32-28-56(65)72-60)64-49(11)43-46(8)44-50(64)12/h13-34,41-44H,1-6,35-40H2,7-12H3/b65-55-,65-56-,66-57-,66-58-,67-59+,67-61+,68-60+,68-62+
InChIKeyDSMZVTVANCALIQ-LNWONSRRSA-N
XLogP17.47
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.34
LogP ≤ 517.47
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 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin (CID 87231287) is 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin is C=CCC(CC=C)(CC=C)c1ccc(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3ccc(C(CC=C)(CC=C)CC=C)cc3)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.
What is the InChIKey of 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is DSMZVTVANCALIQ-LNWONSRRSA-N. The full InChI is InChI=1S/C70H68N4/c1-13-35-69(36-14-2,37-15-3)53-23-19-51(20-24-53)65-55-27-31-59(71-55)67(63-47(9)41-45(7)42-48(63)10)61-33-29-57(73-61)66(52-21-25-54(26-22-52)70(38-16-4,39-17-5)40-18-6)58-30-34-62(74-58)68(60-32-28-56(65)72-60)64-49(11)43-46(8)44-50(64)12/h13-34,41-44H,1-6,35-40H2,7-12H3/b65-55-,65-56-,66-57-,66-58-,67-59+,67-61+,68-60+,68-62+.
What are the key properties of 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin?
5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 965.34 g/mol, XLogP of 17.47, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[4-(4-prop-2-enylhepta-1,6-dien-4-yl)phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 87231287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).