6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C110H110N10O4 — CID 102303740

IUPAC6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)(C)c1cc(-c2c3nc(c(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4c5nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc(cc8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc4[nH]9)C=C8)[nH]7)C=C5)C6=O)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C110H110N10O4/c1-103(2,3)63-45-59(46-64(53-63)104(4,5)6)91-79-33-25-71(111-79)57-72-26-34-80(112-72)92(60-47-65(105(7,8)9)54-66(48-60)106(10,11)12)84-38-42-88(116-84)97(87-41-37-83(91)115-87)119-99(121)75-29-31-77-96-78(32-30-76(95(75)96)100(119)122)102(124)120(101(77)123)98-89-43-39-85(117-89)93(61-49-67(107(13,14)15)55-68(50-61)108(16,17)18)81-35-27-73(113-81)58-74-28-36-82(114-74)94(86-40-44-90(98)118-86)62-51-69(109(19,20)21)56-70(52-62)110(22,23)24/h25-58,111,113,116,118H,1-24H3/b71-57-,72-57-,73-58-,74-58-,91-79-,91-83-,92-80-,92-84-,93-81-,93-85-,94-82-,94-86-,97-87+,97-88+,98-89+,98-90+
InChIKeyBMMFSOOMWWZRPB-SEQQMCNGSA-N
MW1636.16 g/mol
LogP27.43
Rot. Bonds6

About 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 102303740) has the molecular formula C110H110N10O4 and a molecular weight of 1636.16 g/mol. Its IUPAC name is 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID102303740
Molecular FormulaC110H110N10O4
Molecular Weight1636.16 g/mol
Exact Mass1634.87
IUPAC Name6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCC(C)(C)c1cc(-c2c3nc(c(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4c5nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc(cc8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc4[nH]9)C=C8)[nH]7)C=C5)C6=O)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C110H110N10O4/c1-103(2,3)63-45-59(46-64(53-63)104(4,5)6)91-79-33-25-71(111-79)57-72-26-34-80(112-72)92(60-47-65(105(7,8)9)54-66(48-60)106(10,11)12)84-38-42-88(116-84)97(87-41-37-83(91)115-87)119-99(121)75-29-31-77-96-78(32-30-76(95(75)96)100(119)122)102(124)120(101(77)123)98-89-43-39-85(117-89)93(61-49-67(107(13,14)15)55-68(50-61)108(16,17)18)81-35-27-73(113-81)58-74-28-36-82(114-74)94(86-40-44-90(98)118-86)62-51-69(109(19,20)21)56-70(52-62)110(22,23)24/h25-58,111,113,116,118H,1-24H3/b71-57-,72-57-,73-58-,74-58-,91-79-,91-83-,92-80-,92-84-,93-81-,93-85-,94-82-,94-86-,97-87+,97-88+,98-89+,98-90+
InChIKeyBMMFSOOMWWZRPB-SEQQMCNGSA-N
XLogP27.43
TPSA189.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.16
LogP ≤ 527.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione
CID 136765107
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione
CID 136707692
2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 136825623
10,20-bis(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-amine
CID 136683333
CID 102263484
CID 102263484
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765
10-(2-butyl-1H-indol-3-yl)-5,15-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 136851338
1-[8-acetyl-5,15-bis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]ethanone
CID 136731640
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 102303740) is 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(C)(C)c1cc(-c2c3nc(c(N4C(=O)c5ccc6c7c(ccc(c57)C4=O)C(=O)N(c4c5nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc(cc8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc4[nH]9)C=C8)[nH]7)C=C5)C6=O)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is BMMFSOOMWWZRPB-SEQQMCNGSA-N. The full InChI is InChI=1S/C110H110N10O4/c1-103(2,3)63-45-59(46-64(53-63)104(4,5)6)91-79-33-25-71(111-79)57-72-26-34-80(112-72)92(60-47-65(105(7,8)9)54-66(48-60)106(10,11)12)84-38-42-88(116-84)97(87-41-37-83(91)115-87)119-99(121)75-29-31-77-96-78(32-30-76(95(75)96)100(119)122)102(124)120(101(77)123)98-89-43-39-85(117-89)93(61-49-67(107(13,14)15)55-68(50-61)108(16,17)18)81-35-27-73(113-81)58-74-28-36-82(114-74)94(86-40-44-90(98)118-86)62-51-69(109(19,20)21)56-70(52-62)110(22,23)24/h25-58,111,113,116,118H,1-24H3/b71-57-,72-57-,73-58-,74-58-,91-79-,91-83-,92-80-,92-84-,93-81-,93-85-,94-82-,94-86-,97-87+,97-88+,98-89+,98-90+.
What are the key properties of 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 1636.16 g/mol, XLogP of 27.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102303740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).