10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin

C78H64N8 — CID 132511166

IUPAC10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)C(=C=C=C=C=C3C4=N/C(=C(/c5c(C)cc(C)cc5C)c5ccc([nH]5)-c5ccc([nH]5)/C(c5c(C)cc(C)cc5C)=C5/C=CC3=N5)C=C4)C3=N/C(=C(/c4c(C)cc(C)cc4C)c4ccc([nH]4)-c4ccc2[nH]4)C=C3)c(C)c1
InChIInChI=1S/C78H64N8/c1-41-33-45(5)71(46(6)34-41)75-63-25-17-55(79-63)53(56-18-26-64(80-56)76(72-47(7)35-42(2)36-48(72)8)68-30-22-60(84-68)59-21-29-67(75)83-59)15-13-14-16-54-57-19-27-65(81-57)77(73-49(9)37-43(3)38-50(73)10)69-31-23-61(85-69)62-24-32-70(86-62)78(66-28-20-58(54)82-66)74-51(11)39-44(4)40-52(74)12/h17-40,83-86H,1-12H3/b75-63+,76-64+,77-65+,78-66+
InChIKeyLTVWFKRFKIOVLV-FDBMUWGNSA-N
MW1113.43 g/mol
LogP17.76
Rot. Bonds4

About 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin

10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin (PubChem CID 132511166) has the molecular formula C78H64N8 and a molecular weight of 1113.43 g/mol. Its IUPAC name is 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin.

Molecular Properties

Compound Name10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin
PubChem CID132511166
Molecular FormulaC78H64N8
Molecular Weight1113.43 g/mol
Exact Mass1112.53
IUPAC Name10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)C(=C=C=C=C=C3C4=N/C(=C(/c5c(C)cc(C)cc5C)c5ccc([nH]5)-c5ccc([nH]5)/C(c5c(C)cc(C)cc5C)=C5/C=CC3=N5)C=C4)C3=N/C(=C(/c4c(C)cc(C)cc4C)c4ccc([nH]4)-c4ccc2[nH]4)C=C3)c(C)c1
InChIInChI=1S/C78H64N8/c1-41-33-45(5)71(46(6)34-41)75-63-25-17-55(79-63)53(56-18-26-64(80-56)76(72-47(7)35-42(2)36-48(72)8)68-30-22-60(84-68)59-21-29-67(75)83-59)15-13-14-16-54-57-19-27-65(81-57)77(73-49(9)37-43(3)38-50(73)10)69-31-23-61(85-69)62-24-32-70(86-62)78(66-28-20-58(54)82-66)74-51(11)39-44(4)40-52(74)12/h17-40,83-86H,1-12H3/b75-63+,76-64+,77-65+,78-66+
InChIKeyLTVWFKRFKIOVLV-FDBMUWGNSA-N
XLogP17.76
TPSA112.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.43
LogP ≤ 517.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin with MolForge

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Related Compounds

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 5482022
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 137274510
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
methyl 4-[15-[4-[hydroxy(methoxy)methylidene]cyclohexa-2,5-dien-1-ylidene]-10,20-bis(2,4,6-trimethylphenyl)-23H-porphyrin-5-yl]benzoate
CID 135756275
S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
CID 87643566
5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
CID 87275252
2,7,12,22,27,32-hexakis(2,3,4,5,6-pentafluorophenyl)-17,37-diphenyl-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41),39-docosaene
CID 139256846
2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene
CID 132566666
CID 137324353
CID 137324353
(4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin
CID 136598564
5,15-bis(3-ethynylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin
CID 90820703

Frequently Asked Questions

What is the IUPAC name of 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin?
The IUPAC name of 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin (CID 132511166) is 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin.
What is the SMILES notation for 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin?
The canonical SMILES for 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin is Cc1cc(C)c(/C2=C3\C=CC(=N3)C(=C=C=C=C=C3C4=N/C(=C(/c5c(C)cc(C)cc5C)c5ccc([nH]5)-c5ccc([nH]5)/C(c5c(C)cc(C)cc5C)=C5/C=CC3=N5)C=C4)C3=N/C(=C(/c4c(C)cc(C)cc4C)c4ccc([nH]4)-c4ccc2[nH]4)C=C3)c(C)c1.
What is the InChIKey of 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin?
The InChIKey is LTVWFKRFKIOVLV-FDBMUWGNSA-N. The full InChI is InChI=1S/C78H64N8/c1-41-33-45(5)71(46(6)34-41)75-63-25-17-55(79-63)53(56-18-26-64(80-56)76(72-47(7)35-42(2)36-48(72)8)68-30-22-60(84-68)59-21-29-67(75)83-59)15-13-14-16-54-57-19-27-65(81-57)77(73-49(9)37-43(3)38-50(73)10)69-31-23-61(85-69)62-24-32-70(86-62)78(66-28-20-58(54)82-66)74-51(11)39-44(4)40-52(74)12/h17-40,83-86H,1-12H3/b75-63+,76-64+,77-65+,78-66+.
What are the key properties of 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin?
10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin has a molecular weight of 1113.43 g/mol, XLogP of 17.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin-10-ylidene]buta-1,2,3-trienylidene]-5,15-bis(2,4,6-trimethylphenyl)-21,24-dihydrocorrin is sourced from PubChem (CID 132511166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).