10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C48H54N4 — CID 10699782

IUPAC10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(-c3c(C)cc(C)cc3C)c3nc(c(CCCCC)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H54N4/c1-9-11-13-15-35-37-17-21-41(49-37)47(45-31(5)25-29(3)26-32(45)6)43-23-19-39(51-43)36(16-14-12-10-2)40-20-24-44(52-40)48(42-22-18-38(35)50-42)46-33(7)27-30(4)28-34(46)8/h17-28,49,51H,9-16H2,1-8H3/b37-35-,38-35-,39-36-,40-36-,47-41+,47-43+,48-42+,48-44+
InChIKeyAQOCGGFMQRZNNQ-ZZHRWBJXSA-N
MW686.99 g/mol
LogP13.31
Rot. Bonds10

About 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 10699782) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
PubChem CID10699782
Molecular FormulaC48H54N4
Molecular Weight686.99 g/mol
Exact Mass686.43
IUPAC Name10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(-c3c(C)cc(C)cc3C)c3nc(c(CCCCC)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H54N4/c1-9-11-13-15-35-37-17-21-41(49-37)47(45-31(5)25-29(3)26-32(45)6)43-23-19-39(51-43)36(16-14-12-10-2)40-20-24-44(52-40)48(42-22-18-38(35)50-42)46-33(7)27-30(4)28-34(46)8/h17-28,49,51H,9-16H2,1-8H3/b37-35-,38-35-,39-36-,40-36-,47-41+,47-43+,48-42+,48-44+
InChIKeyAQOCGGFMQRZNNQ-ZZHRWBJXSA-N
XLogP13.31
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559

Frequently Asked Questions

What is the IUPAC name of 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 10699782) is 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is CCCCCc1c2nc(c(-c3c(C)cc(C)cc3C)c3nc(c(CCCCC)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is AQOCGGFMQRZNNQ-ZZHRWBJXSA-N. The full InChI is InChI=1S/C48H54N4/c1-9-11-13-15-35-37-17-21-41(49-37)47(45-31(5)25-29(3)26-32(45)6)43-23-19-39(51-43)36(16-14-12-10-2)40-20-24-44(52-40)48(42-22-18-38(35)50-42)46-33(7)27-30(4)28-34(46)8/h17-28,49,51H,9-16H2,1-8H3/b37-35-,38-35-,39-36-,40-36-,47-41+,47-43+,48-42+,48-44+.
What are the key properties of 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 686.99 g/mol, XLogP of 13.31, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10699782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).