11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C100H92B2N2O4 — CID 101473944

IUPAC11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCc1cc(C)c(B(c2ccc(C#Cc3cc4c5c(ccc6c7c(C#Cc8ccc(B(c9c(C)cc(C)cc9C)c9c(C)cc(C)cc9C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(C(C)C)cccc3C(C)C)C8=O)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C100H92B2N2O4/c1-53(2)75-23-21-24-76(54(3)4)95(75)103-97(105)81-41-39-79-86-72(34-28-70-31-37-74(38-32-70)102(93-65(17)47-59(11)48-66(93)18)94-67(19)49-60(12)50-68(94)20)52-84-88-82(98(106)104(100(84)108)96-77(55(5)6)25-22-26-78(96)56(7)8)42-40-80(90(86)88)85-71(51-83(99(103)107)87(81)89(79)85)33-27-69-29-35-73(36-30-69)101(91-61(13)43-57(9)44-62(91)14)92-63(15)45-58(10)46-64(92)16/h21-26,29-32,35-56H,1-20H3
InChIKeyGRGAUXDQGLWGED-UHFFFAOYSA-N
MW1407.47 g/mol
LogP19.37
Rot. Bonds12

About 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 101473944) has the molecular formula C100H92B2N2O4 and a molecular weight of 1407.47 g/mol. Its IUPAC name is 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID101473944
Molecular FormulaC100H92B2N2O4
Molecular Weight1407.47 g/mol
Exact Mass1406.72
IUPAC Name11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCc1cc(C)c(B(c2ccc(C#Cc3cc4c5c(ccc6c7c(C#Cc8ccc(B(c9c(C)cc(C)cc9C)c9c(C)cc(C)cc9C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(C(C)C)cccc3C(C)C)C8=O)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C100H92B2N2O4/c1-53(2)75-23-21-24-76(54(3)4)95(75)103-97(105)81-41-39-79-86-72(34-28-70-31-37-74(38-32-70)102(93-65(17)47-59(11)48-66(93)18)94-67(19)49-60(12)50-68(94)20)52-84-88-82(98(106)104(100(84)108)96-77(55(5)6)25-22-26-78(96)56(7)8)42-40-80(90(86)88)85-71(51-83(99(103)107)87(81)89(79)85)33-27-69-29-35-73(36-30-69)101(91-61(13)43-57(9)44-62(91)14)92-63(15)45-58(10)46-64(92)16/h21-26,29-32,35-56H,1-20H3
InChIKeyGRGAUXDQGLWGED-UHFFFAOYSA-N
XLogP19.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001407.47
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7,18-bis[2,6-di(propan-2-yl)phenyl]-11,22-bis[2-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]ethynyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 59805054
11-bromo-7,18-bis[2,6-di(propan-2-yl)phenyl]-22-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 123781168
11,14-dichloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101491453
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]buta-1,3-diynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 118426719
3,5,12-tribromo-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 151010533
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,14,22,26-tetracarbonitrile
CID 118893722
3-[14-(3-cyanophenyl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]benzonitrile
CID 132604838
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 129013111
16-[2,6-di(propan-2-yl)phenyl]-5-[2-[16-[2,6-di(propan-2-yl)phenyl]-15-hydroxy-17-oxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaen-5-yl]ethynyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 155258285
11-(9,10-dioxoanthracen-2-yl)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 71601604
11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 172537005

Frequently Asked Questions

What is the IUPAC name of 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 101473944) is 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is Cc1cc(C)c(B(c2ccc(C#Cc3cc4c5c(ccc6c7c(C#Cc8ccc(B(c9c(C)cc(C)cc9C)c9c(C)cc(C)cc9C)cc8)cc8c9c(ccc(c3c56)c97)C(=O)N(c3c(C(C)C)cccc3C(C)C)C8=O)C(=O)N(c3c(C(C)C)cccc3C(C)C)C4=O)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is GRGAUXDQGLWGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H92B2N2O4/c1-53(2)75-23-21-24-76(54(3)4)95(75)103-97(105)81-41-39-79-86-72(34-28-70-31-37-74(38-32-70)102(93-65(17)47-59(11)48-66(93)18)94-67(19)49-60(12)50-68(94)20)52-84-88-82(98(106)104(100(84)108)96-77(55(5)6)25-22-26-78(96)56(7)8)42-40-80(90(86)88)85-71(51-83(99(103)107)87(81)89(79)85)33-27-69-29-35-73(36-30-69)101(91-61(13)43-57(9)44-62(91)14)92-63(15)45-58(10)46-64(92)16/h21-26,29-32,35-56H,1-20H3.
What are the key properties of 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1407.47 g/mol, XLogP of 19.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]ethynyl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 101473944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).