10,12,13,23-tetrahexyl-21H-porphyrin

C44H62N4 — CID 66685161

IUPAC10,12,13,23-tetrahexyl-21H-porphyrin
SMILESCCCCCCc1c(CCCCCC)c2c(CCCCCC)c3nc(cc4ccc(cc5nc(cc1n2CCCCCC)C=C5)[nH]4)C=C3
InChIInChI=1S/C44H62N4/c1-5-9-13-17-21-39-40(22-18-14-10-6-2)44-41(23-19-15-11-7-3)42-29-28-37(47-42)32-36-25-24-34(45-36)31-35-26-27-38(46-35)33-43(39)48(44)30-20-16-12-8-4/h24-29,31-33,45H,5-23,30H2,1-4H3/b34-31-,35-31-,36-32-,37-32-,38-33-,42-41-,43-33-,44-41-
InChIKeyRPJXVXFBEABROD-DBKAKMDGSA-N
MW647.01 g/mol
LogP13.08
Rot. Bonds20

About 10,12,13,23-tetrahexyl-21H-porphyrin

10,12,13,23-tetrahexyl-21H-porphyrin (PubChem CID 66685161) has the molecular formula C44H62N4 and a molecular weight of 647.01 g/mol. Its IUPAC name is 10,12,13,23-tetrahexyl-21H-porphyrin.

Molecular Properties

Compound Name10,12,13,23-tetrahexyl-21H-porphyrin
PubChem CID66685161
Molecular FormulaC44H62N4
Molecular Weight647.01 g/mol
Exact Mass646.50
IUPAC Name10,12,13,23-tetrahexyl-21H-porphyrin
SMILESCCCCCCc1c(CCCCCC)c2c(CCCCCC)c3nc(cc4ccc(cc5nc(cc1n2CCCCCC)C=C5)[nH]4)C=C3
InChIInChI=1S/C44H62N4/c1-5-9-13-17-21-39-40(22-18-14-10-6-2)44-41(23-19-15-11-7-3)42-29-28-37(47-42)32-36-25-24-34(45-36)31-35-26-27-38(46-35)33-43(39)48(44)30-20-16-12-8-4/h24-29,31-33,45H,5-23,30H2,1-4H3/b34-31-,35-31-,36-32-,37-32-,38-33-,42-41-,43-33-,44-41-
InChIKeyRPJXVXFBEABROD-DBKAKMDGSA-N
XLogP13.08
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.01
LogP ≤ 513.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;10,12,13,23-tetrakis(4-hexylphenyl)-21H-porphyrin
CID 87145220
15-butyl-5-tert-butyl-21,22-dihydroporphyrin
CID 46184275
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630
2-undecyl-21,22-dihydroporphyrin
CID 70152692
10-(5-bromopentyl)-21,22-dihydroporphyrin
CID 163539540
5-(9-dotriacontylcarbazol-1-yl)-10-(9-methylcarbazol-1-yl)-21,23-dihydroporphyrin
CID 174624947
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
15-methyl-21,22-dihydroporphyrin
CID 58018116
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
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
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103

Frequently Asked Questions

What is the IUPAC name of 10,12,13,23-tetrahexyl-21H-porphyrin?
The IUPAC name of 10,12,13,23-tetrahexyl-21H-porphyrin (CID 66685161) is 10,12,13,23-tetrahexyl-21H-porphyrin.
What is the SMILES notation for 10,12,13,23-tetrahexyl-21H-porphyrin?
The canonical SMILES for 10,12,13,23-tetrahexyl-21H-porphyrin is CCCCCCc1c(CCCCCC)c2c(CCCCCC)c3nc(cc4ccc(cc5nc(cc1n2CCCCCC)C=C5)[nH]4)C=C3.
What is the InChIKey of 10,12,13,23-tetrahexyl-21H-porphyrin?
The InChIKey is RPJXVXFBEABROD-DBKAKMDGSA-N. The full InChI is InChI=1S/C44H62N4/c1-5-9-13-17-21-39-40(22-18-14-10-6-2)44-41(23-19-15-11-7-3)42-29-28-37(47-42)32-36-25-24-34(45-36)31-35-26-27-38(46-35)33-43(39)48(44)30-20-16-12-8-4/h24-29,31-33,45H,5-23,30H2,1-4H3/b34-31-,35-31-,36-32-,37-32-,38-33-,42-41-,43-33-,44-41-.
What are the key properties of 10,12,13,23-tetrahexyl-21H-porphyrin?
10,12,13,23-tetrahexyl-21H-porphyrin has a molecular weight of 647.01 g/mol, XLogP of 13.08, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13,23-tetrahexyl-21H-porphyrin is sourced from PubChem (CID 66685161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).