10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin

C48H48N4 — CID 72572180

IUPAC10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin
SMILESCC1=CCC(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)C3=CCC(N3)C(C3C=CC(C)=CC3)C3C=CC(N3)C(c3ccc(C)cc3)=C3C=CC2=N3)C=C1
InChIInChI=1S/C48H48N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-15,17,19-25,27-28,34-35,38,40,42,47,50-52H,16,18,26H2,1-4H3
InChIKeyZEQLVWGJTNFYKY-UHFFFAOYSA-N
MW680.94 g/mol
LogP8.22
Rot. Bonds4

About 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin

10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin (PubChem CID 72572180) has the molecular formula C48H48N4 and a molecular weight of 680.94 g/mol. Its IUPAC name is 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin.

Molecular Properties

Compound Name10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin
PubChem CID72572180
Molecular FormulaC48H48N4
Molecular Weight680.94 g/mol
Exact Mass680.39
IUPAC Name10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin
SMILESCC1=CCC(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)C3=CCC(N3)C(C3C=CC(C)=CC3)C3C=CC(N3)C(c3ccc(C)cc3)=C3C=CC2=N3)C=C1
InChIInChI=1S/C48H48N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-15,17,19-25,27-28,34-35,38,40,42,47,50-52H,16,18,26H2,1-4H3
InChIKeyZEQLVWGJTNFYKY-UHFFFAOYSA-N
XLogP8.22
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin?
The IUPAC name of 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin (CID 72572180) is 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin.
What is the SMILES notation for 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin?
The canonical SMILES for 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin is CC1=CCC(C2=c3ccc([nH]3)=C(c3ccc(C)cc3)C3=CCC(N3)C(C3C=CC(C)=CC3)C3C=CC(N3)C(c3ccc(C)cc3)=C3C=CC2=N3)C=C1.
What is the InChIKey of 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin?
The InChIKey is ZEQLVWGJTNFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-15,17,19-25,27-28,34-35,38,40,42,47,50-52H,16,18,26H2,1-4H3.
What are the key properties of 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin?
10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin has a molecular weight of 680.94 g/mol, XLogP of 8.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis(4-methylcyclohexa-2,4-dien-1-yl)-5,15-bis(4-methylphenyl)-1,2,16,19,20,21,22,24-octahydroporphyrin is sourced from PubChem (CID 72572180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).