4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid

C74H51N3O6 — CID 140618360

IUPAC4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3(C)c4ccccc4-c4ccccc4C3(C)c3ccc(-c4ccnc(C(=O)O)c4)cc3)cc2)cc1C)C5=O
InChIInChI=1S/C74H51N3O6/c1-39-12-11-13-40(2)66(39)76-68(78)55-30-26-51-53-28-32-57-65-58(33-29-54(63(53)65)52-27-31-56(69(76)79)64(55)62(51)52)71(81)77(70(57)80)67-41(3)36-46(37-42(67)4)44-20-24-48(25-21-44)74(6)60-17-10-8-15-50(60)49-14-7-9-16-59(49)73(74,5)47-22-18-43(19-23-47)45-34-35-75-61(38-45)72(82)83/h7-38H,1-6H3,(H,82,83)
InChIKeyDIJQIDLXLZYTHI-UHFFFAOYSA-N
MW1078.24 g/mol
LogP16.29
Rot. Bonds7

About 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid

4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 140618360) has the molecular formula C74H51N3O6 and a molecular weight of 1078.24 g/mol. Its IUPAC name is 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid
PubChem CID140618360
Molecular FormulaC74H51N3O6
Molecular Weight1078.24 g/mol
Exact Mass1077.38
IUPAC Name4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3(C)c4ccccc4-c4ccccc4C3(C)c3ccc(-c4ccnc(C(=O)O)c4)cc3)cc2)cc1C)C5=O
InChIInChI=1S/C74H51N3O6/c1-39-12-11-13-40(2)66(39)76-68(78)55-30-26-51-53-28-32-57-65-58(33-29-54(63(53)65)52-27-31-56(69(76)79)64(55)62(51)52)71(81)77(70(57)80)67-41(3)36-46(37-42(67)4)44-20-24-48(25-21-44)74(6)60-17-10-8-15-50(60)49-14-7-9-16-59(49)73(74,5)47-22-18-43(19-23-47)45-34-35-75-61(38-45)72(82)83/h7-38H,1-6H3,(H,82,83)
InChIKeyDIJQIDLXLZYTHI-UHFFFAOYSA-N
XLogP16.29
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.24
LogP ≤ 516.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

7-(2,6-dimethylphenyl)-18-[2,6-dimethyl-4-[4-[9-[4-(3-pyridin-2-ylphenyl)phenyl]fluoren-9-yl]phenyl]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 140618355
6,13-bis(2,4,6-trimethylphenyl)-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 45253896
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
7,18-dipyridin-2-yl-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 139067375
2-N,6-N-bis[3-[13-(2,6-dimethylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]pyridine-2,6-dicarboxamide
CID 58528154
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
2-(1,3-dioxoisoindol-2-yl)-5-iodo-3-methylbenzoic acid
CID 168517368
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
7,18-bis(4-butyl-2,6-diphenylphenyl)-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 139089394
N-[4-[4-[4-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethylphenyl)anilino]-3-methylphenyl]-2-methylphenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-dimethylaniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-[4-[4-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(2-phenylphenyl)aniline;N-[4-[4-(N-(2,6-dimethylphenyl)-4-triphenylen-2-ylanilino)-3-methylphenyl]-2-methylphenyl]-2,6-dimethyl-N-(4-triphenylen-2-ylphenyl)aniline;N-[4-[4-(N-(2,6-diphenylphenyl)-4-triphenylen-2-ylanilino)-3-methylphenyl]-2-methylphenyl]-2,6-diphenyl-N-(4-triphenylen-2-ylphenyl)aniline
CID 157141008
4-(3-acetylphenyl)pyridine-2-carboxylic acid
CID 53223096
16-[2,6-di(propan-2-yl)phenyl]-3,16-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6(23),7,9,11(21),12,14(22),18-decaene-15,17-dione
CID 135017342

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid (CID 140618360) is 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid is Cc1cccc(C)c1N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1c(C)cc(-c2ccc(C3(C)c4ccccc4-c4ccccc4C3(C)c3ccc(-c4ccnc(C(=O)O)c4)cc3)cc2)cc1C)C5=O.
What is the InChIKey of 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is DIJQIDLXLZYTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H51N3O6/c1-39-12-11-13-40(2)66(39)76-68(78)55-30-26-51-53-28-32-57-65-58(33-29-54(63(53)65)52-27-31-56(69(76)79)64(55)62(51)52)71(81)77(70(57)80)67-41(3)36-46(37-42(67)4)44-20-24-48(25-21-44)74(6)60-17-10-8-15-50(60)49-14-7-9-16-59(49)73(74,5)47-22-18-43(19-23-47)45-34-35-75-61(38-45)72(82)83/h7-38H,1-6H3,(H,82,83).
What are the key properties of 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid?
4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 1078.24 g/mol, XLogP of 16.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-[4-[18-(2,6-dimethylphenyl)-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-7-yl]-3,5-dimethylphenyl]phenyl]-9,10-dimethylphenanthren-9-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 140618360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).