1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline

C118H115Br2N13 — CID 159444426

About 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline

1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline (PubChem CID 159444426) has the molecular formula C118H115Br2N13 and a molecular weight of 1875.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline
• PubChem CID: 159444426
• Molecular Formula: C118H115Br2N13
• Molecular Weight: 1875.12 g/mol
• Exact Mass: 1871.78
• IUPAC Name: 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline
• SMILES: C=C(C)c1ccccc1N.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.Cc1cc(C)n(-c2cccc(Br)c2)n1.Cc1cc(C)n(-c2cccc(N3c4ccccc4C(C)(C)c4cc5c(cc43)N3c4ncccc4C(C)(C)c4cccc(c43)C5(C)C)c2)n1
• InChI: InChI=1S/C43H41N5.C32H31N3.C23H21BrN2.C11H11BrN2.C9H11N/c1-26-22-27(2)48(45-26)29-15-11-14-28(23-29)46-36-20-10-9-16-30(36)41(3,4)34-24-35-38(25-37(34)46)47-39-31(17-12-18-32(39)43(35,7)8)42(5,6)33-19-13-21-44-40(33)47;1-30(2)19-11-7-8-15-25(19)34-26-18-27-24(17-23(26)30)32(5,6)21-13-9-12-20-28(21)35(27)29-22(31(20,3)4)14-10-16-33-29;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;1-8-6-9(2)14(13-8)11-5-3-4-10(12)7-11;1-7(2)8-5-3-4-6-9(8)10/h9-25H,1-8H3;7-18,34H,1-6H3;5-13H,1-4H3;3-7H,1-2H3;3-6H,1,10H2,2H3
• InChIKey: LSOXMHAPVXWQRM-UHFFFAOYSA-N
• XLogP: 31.10
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1875.12
LogP ≤ 5	31.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline?

The IUPAC name of 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline (CID 159444426) is 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline.

What is the SMILES notation for 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline?

The canonical SMILES for 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline is C=C(C)c1ccccc1N.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2Nc2cc3c(cc21)C(C)(C)c1cccc2c1N3c1ncccc1C2(C)C.Cc1cc(C)n(-c2cccc(Br)c2)n1.Cc1cc(C)n(-c2cccc(N3c4ccccc4C(C)(C)c4cc5c(cc43)N3c4ncccc4C(C)(C)c4cccc(c43)C5(C)C)c2)n1.

What is the InChIKey of 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline?

The InChIKey is LSOXMHAPVXWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N5.C32H31N3.C23H21BrN2.C11H11BrN2.C9H11N/c1-26-22-27(2)48(45-26)29-15-11-14-28(23-29)46-36-20-10-9-16-30(36)41(3,4)34-24-35-38(25-37(34)46)47-39-31(17-12-18-32(39)43(35,7)8)42(5,6)33-19-13-21-44-40(33)47;1-30(2)19-11-7-8-15-25(19)34-26-18-27-24(17-23(26)30)32(5,6)21-13-9-12-20-28(21)35(27)29-22(31(20,3)4)14-10-16-33-29;1-22(2)15-11-10-14(24)13-19(15)26-20-16(22)7-5-8-17(20)23(3,4)18-9-6-12-25-21(18)26;1-8-6-9(2)14(13-8)11-5-3-4-10(12)7-11;1-7(2)8-5-3-4-6-9(8)10/h9-25H,1-8H3;7-18,34H,1-6H3;5-13H,1-4H3;3-7H,1-2H3;3-6H,1,10H2,2H3.

What are the key properties of 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline?

1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline has a molecular weight of 1875.12 g/mol, XLogP of 31.10, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-3,5-dimethylpyrazole;18-bromo-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene;2-prop-1-en-2-ylaniline is sourced from PubChem (CID 159444426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).