(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

C48H50N4O2 — CID 177452613

IUPAC(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
SMILESCCC1=C(C)c2cc3nc(c(-c4ccc5c(c4)C[C@H]4CC6C(=O)C=CC(=O)C6C[C@@H]4C5)c4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C)C(C)=C3C
InChIInChI=1S/C48H50N4O2/c1-9-34-27(7)40-20-38-23(3)25(5)47(51-38)46(48-26(6)24(4)39(52-48)21-41-28(8)35(10-2)43(50-41)22-42(34)49-40)30-12-11-29-15-32-18-36-37(45(54)14-13-44(36)53)19-33(32)17-31(29)16-30/h11-14,16,20-22,32-33,36-37,49,51H,9-10,15,17-19H2,1-8H3/b38-20-,39-21-,40-20-,41-21-,42-22-,43-22-,47-46-,48-46-/t32-,33-,36?,37?/m0/s1
InChIKeyVDMYMPYVFCJSHU-ZBUAUFQLSA-N
MW714.95 g/mol
LogP10.83
Rot. Bonds3

About (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

(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 (PubChem CID 177452613) has the molecular formula C48H50N4O2 and a molecular weight of 714.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177452613
Molecular FormulaC48H50N4O2
Molecular Weight714.95 g/mol
Exact Mass714.39
IUPAC Name(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
SMILESCCC1=C(C)c2cc3nc(c(-c4ccc5c(c4)C[C@H]4CC6C(=O)C=CC(=O)C6C[C@@H]4C5)c4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C)C(C)=C3C
InChIInChI=1S/C48H50N4O2/c1-9-34-27(7)40-20-38-23(3)25(5)47(51-38)46(48-26(6)24(4)39(52-48)21-41-28(8)35(10-2)43(50-41)22-42(34)49-40)30-12-11-29-15-32-18-36-37(45(54)14-13-44(36)53)19-33(32)17-31(29)16-30/h11-14,16,20-22,32-33,36-37,49,51H,9-10,15,17-19H2,1-8H3/b38-20-,39-21-,40-20-,41-21-,42-22-,43-22-,47-46-,48-46-/t32-,33-,36?,37?/m0/s1
InChIKeyVDMYMPYVFCJSHU-ZBUAUFQLSA-N
XLogP10.83
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
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(25),2,4,6,8,10,12,14,16(26),17,19(24)-undecaene
CID 10074330
3,12-diethyl-2,7,13,17,18-pentamethyl-21,22-dihydroporphyrin
CID 177428667
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
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
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
9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
CID 136634773
4,10,14-triethyl-5,9,15-trimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.020,25]dotriaconta-1(28),2,4,6(32),7,9,11(31),12,14,16,18,20,22,24-tetradecaene
CID 11307219
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C(C)c2cc3nc(c(-c4ccc5c(c4)C[C@H]4CC6C(=O)C=CC(=O)C6C[C@@H]4C5)c4[nH]c(cc5[nH]c(cc1n2)c(CC)c5C)c(C)c4C)C(C)=C3C.
What is the InChIKey of (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?
The InChIKey is VDMYMPYVFCJSHU-ZBUAUFQLSA-N. The full InChI is InChI=1S/C48H50N4O2/c1-9-34-27(7)40-20-38-23(3)25(5)47(51-38)46(48-26(6)24(4)39(52-48)21-41-28(8)35(10-2)43(50-41)22-42(34)49-40)30-12-11-29-15-32-18-36-37(45(54)14-13-44(36)53)19-33(32)17-31(29)16-30/h11-14,16,20-22,32-33,36-37,49,51H,9-10,15,17-19H2,1-8H3/b38-20-,39-21-,40-20-,41-21-,42-22-,43-22-,47-46-,48-46-/t32-,33-,36?,37?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 714.95 g/mol, XLogP of 10.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177452613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).