2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin

C44H64N4 — CID 123622064

IUPAC2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin
SMILESCCCc1c2[nH]c(c1CCC)C=c1[nH]c(c(CCC)c1CCC)=Cc1[nH]c(c(CCC)c1CCC)C=c1[nH]c(c(CCC)c1CCC)=C2
InChIInChI=1S/C44H64N4/c1-9-17-29-30(18-10-2)38-26-40-33(21-13-5)34(22-14-6)42(47-40)28-44-36(24-16-8)35(23-15-7)43(48-44)27-41-32(20-12-4)31(19-11-3)39(46-41)25-37(29)45-38/h25-28,45-48H,9-24H2,1-8H3
InChIKeyQUBVSPGZFRBEDZ-UHFFFAOYSA-N
MW649.02 g/mol
LogP8.25
Rot. Bonds16

About 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin

2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 123622064) has the molecular formula C44H64N4 and a molecular weight of 649.02 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin
PubChem CID123622064
Molecular FormulaC44H64N4
Molecular Weight649.02 g/mol
Exact Mass648.51
IUPAC Name2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin
SMILESCCCc1c2[nH]c(c1CCC)C=c1[nH]c(c(CCC)c1CCC)=Cc1[nH]c(c(CCC)c1CCC)C=c1[nH]c(c(CCC)c1CCC)=C2
InChIInChI=1S/C44H64N4/c1-9-17-29-30(18-10-2)38-26-40-33(21-13-5)34(22-14-6)42(47-40)28-44-36(24-16-8)35(23-15-7)43(48-44)27-41-32(20-12-4)31(19-11-3)39(46-41)25-37(29)45-38/h25-28,45-48H,9-24H2,1-8H3
InChIKeyQUBVSPGZFRBEDZ-UHFFFAOYSA-N
XLogP8.25
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Related Compounds

2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropyl-21,22,23,24-tetrahydroporphyrin
CID 54269707
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
17-bromo-2,3,7,8,12,13-hexaethyl-21,22,23,24-tetrahydroporphyrin
CID 91390308
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine
CID 91005763
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
ethane;2,3,7,8,12,13,17,18-octamethyl-21,22,23,24-tetrahydroporphyrin
CID 91349196
2,3,7,8,12,13,17,18-octaethyl-5,10-diphenyl-21,22,23,24-tetrahydroporphyrin
CID 123821815
(1Z,4Z,10Z,14Z)-2,3,7,8,12,13,17,18-octaethyl-22,24-dimethyl-21,23-dihydroporphyrin
CID 101323705
2,5-dipropyl-1H-pyrrole
CID 18668065

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin (CID 123622064) is 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin is CCCc1c2[nH]c(c1CCC)C=c1[nH]c(c(CCC)c1CCC)=Cc1[nH]c(c(CCC)c1CCC)C=c1[nH]c(c(CCC)c1CCC)=C2.
What is the InChIKey of 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is QUBVSPGZFRBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N4/c1-9-17-29-30(18-10-2)38-26-40-33(21-13-5)34(22-14-6)42(47-40)28-44-36(24-16-8)35(23-15-7)43(48-44)27-41-32(20-12-4)31(19-11-3)39(46-41)25-37(29)45-38/h25-28,45-48H,9-24H2,1-8H3.
What are the key properties of 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin?
2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 649.02 g/mol, XLogP of 8.25, 16 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octapropyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 123622064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).