5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin

C34H34N4O2 — CID 86056630

IUPAC5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C34H34N4O2/c1-4-5-6-7-8-29-30-13-9-23(35-30)19-25-11-15-32(37-25)34(22-17-27(39-2)21-28(18-22)40-3)33-16-12-26(38-33)20-24-10-14-31(29)36-24/h9-21,37-38H,4-8H2,1-3H3/b23-19-,24-20-,25-19-,26-20-,30-29-,31-29-,34-32-,34-33-
InChIKeyUIJNXXXDWYNBBP-VDDRQSRTSA-N
MW530.67 g/mol
LogP8.46
Rot. Bonds8

About 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin

5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin (PubChem CID 86056630) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
PubChem CID86056630
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
SMILESCCCCCCc1c2nc(cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc1C=C4)[nH]3)C=C2
InChIInChI=1S/C34H34N4O2/c1-4-5-6-7-8-29-30-13-9-23(35-30)19-25-11-15-32(37-25)34(22-17-27(39-2)21-28(18-22)40-3)33-16-12-26(38-33)20-24-10-14-31(29)36-24/h9-21,37-38H,4-8H2,1-3H3/b23-19-,24-20-,25-19-,26-20-,30-29-,31-29-,34-32-,34-33-
InChIKeyUIJNXXXDWYNBBP-VDDRQSRTSA-N
XLogP8.46
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
15-butyl-5-tert-butyl-21,22-dihydroporphyrin
CID 46184275
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
5-[3,5-bis[[4-[15-[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methoxy]phenyl]-15-[4-(bromomethyl)phenyl]-21,23-dihydroporphyrin
CID 101188906
4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen
CID 158740197
5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
CID 135399947

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin?
The IUPAC name of 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin (CID 86056630) is 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin.
What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin?
The canonical SMILES for 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin is CCCCCCc1c2nc(cc3ccc([nH]3)c(-c3cc(OC)cc(OC)c3)c3ccc(cc4nc1C=C4)[nH]3)C=C2.
What is the InChIKey of 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin?
The InChIKey is UIJNXXXDWYNBBP-VDDRQSRTSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-4-5-6-7-8-29-30-13-9-23(35-30)19-25-11-15-32(37-25)34(22-17-27(39-2)21-28(18-22)40-3)33-16-12-26(38-33)20-24-10-14-31(29)36-24/h9-21,37-38H,4-8H2,1-3H3/b23-19-,24-20-,25-19-,26-20-,30-29-,31-29-,34-32-,34-33-.
What are the key properties of 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin?
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin has a molecular weight of 530.67 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin is sourced from PubChem (CID 86056630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).