3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine

C77H101N7O4 — CID 90808966

IUPAC3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCCN(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C77H101N7O4/c1-8-15-16-17-18-19-20-21-22-23-54-85-62-35-27-58(28-36-62)74-66-43-45-68(78-66)75(59-29-37-63(38-30-59)86-55-24-51-82(9-2)10-3)70-47-49-72(80-70)77(61-33-41-65(42-34-61)88-57-26-53-84(13-6)14-7)73-50-48-71(81-73)76(69-46-44-67(74)79-69)60-31-39-64(40-32-60)87-56-25-52-83(11-4)12-5/h27-50,78-81H,8-26,51-57H2,1-7H3
InChIKeyKPBWTFSFXHJWBW-UHFFFAOYSA-N
MW1188.70 g/mol
LogP13.93
Rot. Bonds37

About 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine

3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 90808966) has the molecular formula C77H101N7O4 and a molecular weight of 1188.70 g/mol. Its IUPAC name is 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID90808966
Molecular FormulaC77H101N7O4
Molecular Weight1188.70 g/mol
Exact Mass1187.79
IUPAC Name3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCCN(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C77H101N7O4/c1-8-15-16-17-18-19-20-21-22-23-54-85-62-35-27-58(28-36-62)74-66-43-45-68(78-66)75(59-29-37-63(38-30-59)86-55-24-51-82(9-2)10-3)70-47-49-72(80-70)77(61-33-41-65(42-34-61)88-57-26-53-84(13-6)14-7)73-50-48-71(81-73)76(69-46-44-67(74)79-69)60-31-39-64(40-32-60)87-56-25-52-83(11-4)12-5/h27-50,78-81H,8-26,51-57H2,1-7H3
InChIKeyKPBWTFSFXHJWBW-UHFFFAOYSA-N
XLogP13.93
TPSA109.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.70
LogP ≤ 513.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine with MolForge

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Related Compounds

Exeporfinium chloride
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5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
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CID 22507782
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825
Indole, 2,3-bis(p-(2-(diethylamino)ethoxy)phenyl)-
CID 22020
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
N-[3-[4-(1H-indol-2-yl)phenoxy]propyl]-4-methoxyaniline
CID 76332204
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
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2-[4-[10,15,20-Tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135897829
[5-[10,20-Diethyl-15-[4-methoxy-3-[(trimethylazaniumyl)methyl]phenyl]-21,24-dihydroporphyrin-5-yl]-2-methoxyphenyl]methyl-trimethylazanium diiodide
CID 136035343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 90808966) is 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine is CCCCCCCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc([nH]3)C(c3ccc(OCCCN(CC)CC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCN(CC)CC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is KPBWTFSFXHJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H101N7O4/c1-8-15-16-17-18-19-20-21-22-23-54-85-62-35-27-58(28-36-62)74-66-43-45-68(78-66)75(59-29-37-63(38-30-59)86-55-24-51-82(9-2)10-3)70-47-49-72(80-70)77(61-33-41-65(42-34-61)88-57-26-53-84(13-6)14-7)73-50-48-71(81-73)76(69-46-44-67(74)79-69)60-31-39-64(40-32-60)87-56-25-52-83(11-4)12-5/h27-50,78-81H,8-26,51-57H2,1-7H3.
What are the key properties of 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 1188.70 g/mol, XLogP of 13.93, 37 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10,15-bis[4-[3-(diethylamino)propoxy]phenyl]-20-(4-dodecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 90808966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).