(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

C69H59BrN6O2 — CID 136671055

IUPAC(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(Br)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)/C1=C/c1c(C)c2ccccc2n1C
InChIInChI=1S/C69H59BrN6O2/c1-37(2)61-50(35-60-44(9)49-13-11-12-14-59(49)75(60)10)68(77)76(69(61)78)36-45-15-17-46(18-16-45)64-51-23-27-55(71-51)66(62-40(5)31-38(3)32-41(62)6)57-29-25-53(73-57)65(47-19-21-48(70)22-20-47)54-26-30-58(74-54)67(56-28-24-52(64)72-56)63-42(7)33-39(4)34-43(63)8/h11-35,71,74H,36H2,1-10H3/b50-35+,64-51-,64-52-,65-53-,65-54-,66-55+,66-57+,67-56+,67-58+
InChIKeyKACNLRHCQGIYOQ-JUMPSLCOSA-N
MW1084.18 g/mol
LogP17.03
Rot. Bonds7

About (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione

(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 136671055) has the molecular formula C69H59BrN6O2 and a molecular weight of 1084.18 g/mol. Its IUPAC name is (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID136671055
Molecular FormulaC69H59BrN6O2
Molecular Weight1084.18 g/mol
Exact Mass1082.39
IUPAC Name(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(Br)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)/C1=C/c1c(C)c2ccccc2n1C
InChIInChI=1S/C69H59BrN6O2/c1-37(2)61-50(35-60-44(9)49-13-11-12-14-59(49)75(60)10)68(77)76(69(61)78)36-45-15-17-46(18-16-45)64-51-23-27-55(71-51)66(62-40(5)31-38(3)32-41(62)6)57-29-25-53(73-57)65(47-19-21-48(70)22-20-47)54-26-30-58(74-54)67(56-28-24-52(64)72-56)63-42(7)33-39(4)34-43(63)8/h11-35,71,74H,36H2,1-10H3/b50-35+,64-51-,64-52-,65-53-,65-54-,66-55+,66-57+,67-56+,67-58+
InChIKeyKACNLRHCQGIYOQ-JUMPSLCOSA-N
XLogP17.03
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.18
LogP ≤ 517.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[10,15,20-Tris[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]isoindole-1,3-dione
CID 16129777
2-[[3-[10,15,20-Tris[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]isoindole-1,3-dione
CID 16174874
2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione
CID 131981493
3,4-dibromo-1-methylpyrrole-2,5-dione;3-[3-[4-(1,5-dimethylindol-3-yl)-1-methylpyrrol-3-yl]-5-methylindol-1-yl]propan-1-amine;1,5-dimethyl-3-[1-methyl-4-(5-methyl-1H-indol-3-yl)pyrrol-3-yl]indole;5-methyl-1H-indole
CID 157229267
3,6-bis(9-phenylcarbazol-3-yl)-9H-carbazole;9-(4-bromophenyl)-10-phenylanthracene;methane;9-[4-(10-phenylanthracen-9-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 157503471
7-Bromo-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1(16),2(10),4(9),5,7,11(15),19,21,23-nonaene-12,14-dione;3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.019,24]tetracosa-1,4,6,8,10,15,19,21,23-nonaen-12-one;methane
CID 157692483
2-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione
CID 157934893
2-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione;2-[2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrol-5-yl]isoindole-1,3-dione
CID 158338486
2-(4-bromophenyl)pyrrolidine;3-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole;methyl (E)-3-[4-[1-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 158676831
6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;bis(6-butyl-2-(1-methylindol-5-yl)-3H-isoindol-1-one)
CID 159368194
3,6-bis(ethenyl)-9-octylcarbazole;(3E)-6-bromo-3-[6-bromo-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one;(3E)-1-(2-ethylhexyl)-3-[1-(2-ethylhexyl)-6-[(E)-2-[9-octyl-6-[(E)-prop-1-enyl]carbazol-3-yl]ethenyl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 160017160
[10-(9H-carbazol-2-yl)-15-methylbromanuidyl-20-(9-methylcarbazol-2-yl)-21,23-dihydroporphyrin-5-yl]-[[20-(9H-carbazol-2-yl)-10-(9-methylcarbazol-2-yl)-21,23-dihydroporphyrin-5-yl]methyl]-methyl-lambda3-bromane
CID 164150376

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 136671055) is (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(Cc2ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c(-c5ccc(Br)cc5)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)/C1=C/c1c(C)c2ccccc2n1C.
What is the InChIKey of (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is KACNLRHCQGIYOQ-JUMPSLCOSA-N. The full InChI is InChI=1S/C69H59BrN6O2/c1-37(2)61-50(35-60-44(9)49-13-11-12-14-59(49)75(60)10)68(77)76(69(61)78)36-45-15-17-46(18-16-45)64-51-23-27-55(71-51)66(62-40(5)31-38(3)32-41(62)6)57-29-25-53(73-57)65(47-19-21-48(70)22-20-47)54-26-30-58(74-54)67(56-28-24-52(64)72-56)63-42(7)33-39(4)34-43(63)8/h11-35,71,74H,36H2,1-10H3/b50-35+,64-51-,64-52-,65-53-,65-54-,66-55+,66-57+,67-56+,67-58+.
What are the key properties of (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione?
(3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 1084.18 g/mol, XLogP of 17.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[4-[15-(4-bromophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-3-[(1,3-dimethylindol-2-yl)methylidene]-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 136671055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).