5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione

C59H64N4O2 — CID 14080119

IUPAC5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione
SMILESCCCCCCc1c(C)c2cc3nc(c(-c4ccc5c(c4)CC4(CC6=C(C4)C(=O)c4ccccc4C6=O)C5)c4nc(cc5[nH]c(cc1[nH]2)c(CCCCCC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C59H64N4O2/c1-9-11-13-15-19-42-37(7)50-26-48-33(3)35(5)55(62-48)54(56-36(6)34(4)49(63-56)27-51-38(8)43(20-16-14-12-10-2)53(61-51)28-52(42)60-50)39-23-24-40-29-59(30-41(40)25-39)31-46-47(32-59)58(65)45-22-18-17-21-44(45)57(46)64/h17-18,21-28,60-61H,9-16,19-20,29-32H2,1-8H3/b48-26-,49-27-,50-26-,51-27-,52-28-,53-28-,55-54-,56-54-
InChIKeyLZTQNJRXXKXSFU-STCNCESOSA-N
MW861.19 g/mol
LogP15.00
Rot. Bonds11

About 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione

5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione (PubChem CID 14080119) has the molecular formula C59H64N4O2 and a molecular weight of 861.19 g/mol. Its IUPAC name is 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione.

Molecular Properties

Compound Name5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione
PubChem CID14080119
Molecular FormulaC59H64N4O2
Molecular Weight861.19 g/mol
Exact Mass860.50
IUPAC Name5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione
SMILESCCCCCCc1c(C)c2cc3nc(c(-c4ccc5c(c4)CC4(CC6=C(C4)C(=O)c4ccccc4C6=O)C5)c4nc(cc5[nH]c(cc1[nH]2)c(CCCCCC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C59H64N4O2/c1-9-11-13-15-19-42-37(7)50-26-48-33(3)35(5)55(62-48)54(56-36(6)34(4)49(63-56)27-51-38(8)43(20-16-14-12-10-2)53(61-51)28-52(42)60-50)39-23-24-40-29-59(30-41(40)25-39)31-46-47(32-59)58(65)45-22-18-17-21-44(45)57(46)64/h17-18,21-28,60-61H,9-16,19-20,29-32H2,1-8H3/b48-26-,49-27-,50-26-,51-27-,52-28-,53-28-,55-54-,56-54-
InChIKeyLZTQNJRXXKXSFU-STCNCESOSA-N
XLogP15.00
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.19
LogP ≤ 515.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione with MolForge

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Related Compounds

methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340
3,7-dibutyl-15-[3-[6-[3-(dimethoxymethyl)phenyl]hexa-1,3,5-triynyl]phenyl]-2,8,12,13,17,18-hexamethyl-21,22-dihydroporphyrin
CID 14481735
10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
(5aR,11aR)-8-(13,17-diethyl-2,3,7,8,12,18-hexamethyl-21,24-dihydroporphyrin-5-yl)-4a,5,5a,6,11,11a,12,12a-octahydrotetracene-1,4-dione
CID 177452613
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129

Frequently Asked Questions

What is the IUPAC name of 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione?
The IUPAC name of 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione (CID 14080119) is 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione.
What is the SMILES notation for 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione?
The canonical SMILES for 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione is CCCCCCc1c(C)c2cc3nc(c(-c4ccc5c(c4)CC4(CC6=C(C4)C(=O)c4ccccc4C6=O)C5)c4nc(cc5[nH]c(cc1[nH]2)c(CCCCCC)c5C)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione?
The InChIKey is LZTQNJRXXKXSFU-STCNCESOSA-N. The full InChI is InChI=1S/C59H64N4O2/c1-9-11-13-15-19-42-37(7)50-26-48-33(3)35(5)55(62-48)54(56-36(6)34(4)49(63-56)27-51-38(8)43(20-16-14-12-10-2)53(61-51)28-52(42)60-50)39-23-24-40-29-59(30-41(40)25-39)31-46-47(32-59)58(65)45-22-18-17-21-44(45)57(46)64/h17-18,21-28,60-61H,9-16,19-20,29-32H2,1-8H3/b48-26-,49-27-,50-26-,51-27-,52-28-,53-28-,55-54-,56-54-.
What are the key properties of 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione?
5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione has a molecular weight of 861.19 g/mol, XLogP of 15.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione is sourced from PubChem (CID 14080119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).