15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin

C35H31IN4 — CID 90909906

IUPAC15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin
SMILESCc1ccc(C2=C3C=CC(=N3)C(c3ccc(I)cc3)=c3ccc([nH]3)=CC3CC(C)(C)C(C=C4C=CC2=N4)N3)cc1
InChIInChI=1S/C35H31IN4/c1-21-4-6-22(7-5-21)33-29-15-13-26(38-29)19-32-35(2,3)20-27(39-32)18-25-12-14-28(37-25)34(31-17-16-30(33)40-31)23-8-10-24(36)11-9-23/h4-19,27,32,37,39H,20H2,1-3H3
InChIKeyHLVAJECFEOGPHC-UHFFFAOYSA-N
MW634.57 g/mol
LogP5.99
Rot. Bonds2

About 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin

15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin (PubChem CID 90909906) has the molecular formula C35H31IN4 and a molecular weight of 634.57 g/mol. Its IUPAC name is 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin.

Molecular Properties

Compound Name15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin
PubChem CID90909906
Molecular FormulaC35H31IN4
Molecular Weight634.57 g/mol
Exact Mass634.16
IUPAC Name15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin
SMILESCc1ccc(C2=C3C=CC(=N3)C(c3ccc(I)cc3)=c3ccc([nH]3)=CC3CC(C)(C)C(C=C4C=CC2=N4)N3)cc1
InChIInChI=1S/C35H31IN4/c1-21-4-6-22(7-5-21)33-29-15-13-26(38-29)19-32-35(2,3)20-27(39-32)18-25-12-14-28(37-25)34(31-17-16-30(33)40-31)23-8-10-24(36)11-9-23/h4-19,27,32,37,39H,20H2,1-3H3
InChIKeyHLVAJECFEOGPHC-UHFFFAOYSA-N
XLogP5.99
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.57
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin?
The IUPAC name of 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin (CID 90909906) is 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin.
What is the SMILES notation for 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin?
The canonical SMILES for 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin is Cc1ccc(C2=C3C=CC(=N3)C(c3ccc(I)cc3)=c3ccc([nH]3)=CC3CC(C)(C)C(C=C4C=CC2=N4)N3)cc1.
What is the InChIKey of 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin?
The InChIKey is HLVAJECFEOGPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31IN4/c1-21-4-6-22(7-5-21)33-29-15-13-26(38-29)19-32-35(2,3)20-27(39-32)18-25-12-14-28(37-25)34(31-17-16-30(33)40-31)23-8-10-24(36)11-9-23/h4-19,27,32,37,39H,20H2,1-3H3.
What are the key properties of 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin?
15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin has a molecular weight of 634.57 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-iodophenyl)-3,3-dimethyl-10-(4-methylphenyl)-2,4,21,24-tetrahydro-1H-porphyrin is sourced from PubChem (CID 90909906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).