aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

C120H86BBr4N3O9 — CID 158458813

About aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (PubChem CID 158458813) has the molecular formula C120H86BBr4N3O9 and a molecular weight of 2044.45 g/mol. Its IUPAC name is aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.

Molecular Properties

• Compound Name: aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
• PubChem CID: 158458813
• Molecular Formula: C120H86BBr4N3O9
• Molecular Weight: 2044.45 g/mol
• Exact Mass: 2039.32
• IUPAC Name: aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
• SMILES: CC(C)(C)c1ccccc1-c1cc2c3c(=O)n(-c4ccccc4)c(=O)c3c3cc(-c4ccccc4C(C)(C)C)c4ccc5ccc1c1c5c4c3c21.CC(C)(C)c1ccccc1B1OC(C)(C)C(C)(C)O1.Nc1ccccc1.O=c1c2c3cc(Br)c4ccc5ccc6c(Br)cc(c2c(=O)n1-c1ccccc1)c1c6c5c4c31.O=c1oc(=O)c2c3cc(Br)c4ccc5ccc6c(Br)cc(c12)c1c6c5c4c31
• InChI: InChI=1S/C48H37NO2.C28H11Br2NO2.C22H6Br2O3.C16H25BO2.C6H7N/c1-47(2,3)36-18-12-10-16-28(36)32-24-34-41-39-30(32)22-20-26-21-23-31-33(29-17-11-13-19-37(29)48(4,5)6)25-35(42(41)40(31)38(26)39)44-43(34)45(50)49(46(44)51)27-14-8-7-9-15-27;29-18-10-16-23-21-14(18)8-6-12-7-9-15-19(30)11-17(24(23)22(15)20(12)21)26-25(16)27(32)31(28(26)33)13-4-2-1-3-5-13;23-12-5-10-17-15-8(12)3-1-7-2-4-9-13(24)6-11(18(17)16(9)14(7)15)20-19(10)21(25)27-22(20)26;1-14(2,3)12-10-8-9-11-13(12)17-18-15(4,5)16(6,7)19-17;7-6-4-2-1-3-5-6/h7-25H,1-6H3;1-11H;1-6H;8-11H,1-7H3;1-5H,7H2
• InChIKey: HEXDOANZMCESON-UHFFFAOYSA-N
• XLogP: 29.94
• TPSA: 169.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.45
LogP ≤ 5	29.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?

The IUPAC name of aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (CID 158458813) is aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.

What is the SMILES notation for aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?

The canonical SMILES for aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is CC(C)(C)c1ccccc1-c1cc2c3c(=O)n(-c4ccccc4)c(=O)c3c3cc(-c4ccccc4C(C)(C)C)c4ccc5ccc1c1c5c4c3c21.CC(C)(C)c1ccccc1B1OC(C)(C)C(C)(C)O1.Nc1ccccc1.O=c1c2c3cc(Br)c4ccc5ccc6c(Br)cc(c2c(=O)n1-c1ccccc1)c1c6c5c4c31.O=c1oc(=O)c2c3cc(Br)c4ccc5ccc6c(Br)cc(c12)c1c6c5c4c31.

What is the InChIKey of aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?

The InChIKey is HEXDOANZMCESON-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO2.C28H11Br2NO2.C22H6Br2O3.C16H25BO2.C6H7N/c1-47(2,3)36-18-12-10-16-28(36)32-24-34-41-39-30(32)22-20-26-21-23-31-33(29-17-11-13-19-37(29)48(4,5)6)25-35(42(41)40(31)38(26)39)44-43(34)45(50)49(46(44)51)27-14-8-7-9-15-27;29-18-10-16-23-21-14(18)8-6-12-7-9-15-19(30)11-17(24(23)22(15)20(12)21)26-25(16)27(32)31(28(26)33)13-4-2-1-3-5-13;23-12-5-10-17-15-8(12)3-1-7-2-4-9-13(24)6-11(18(17)16(9)14(7)15)20-19(10)21(25)27-22(20)26;1-14(2,3)12-10-8-9-11-13(12)17-18-15(4,5)16(6,7)19-17;7-6-4-2-1-3-5-6/h7-25H,1-6H3;1-11H;1-6H;8-11H,1-7H3;1-5H,7H2.

What are the key properties of aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?

aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione has a molecular weight of 2044.45 g/mol, XLogP of 29.94, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;9,23-bis(2-tert-butylphenyl)-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;2-(2-tert-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,23-dibromo-4-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione;9,23-dibromo-4-phenyl-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is sourced from PubChem (CID 158458813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).