4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C98H101Br2Cl8N5 — CID 167677818

About 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167677818) has the molecular formula C98H101Br2Cl8N5 and a molecular weight of 1792.35 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 167677818
• Molecular Formula: C98H101Br2Cl8N5
• Molecular Weight: 1792.35 g/mol
• Exact Mass: 1785.39
• IUPAC Name: 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(Cl)c(N(c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c(Cl)c1.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccc(Cl)c1N3c1c(Cl)cccc1C2(C)C.Cc1c(C)c(Br)c(C)c(C)c1N.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1Br
• InChI: InChI=1S/C38H41BrN2.C28H29Cl2N.C22H17Cl6N.C10H14BrN/c1-20-22(3)32(23(4)21(2)31(20)39)40-29-16-12-14-25-34(29)41-33-27(37(25,8)9)18-24(36(5,6)7)19-28(33)38(10,11)26-15-13-17-30(40)35(26)41;1-26(2,3)16-14-19-23-20(15-16)28(6,7)18-11-9-13-22(30)25(18)31(23)24-17(27(19,4)5)10-8-12-21(24)29;1-22(2,3)12-10-17(27)21(18(28)11-12)29(19-13(23)6-4-7-14(19)24)20-15(25)8-5-9-16(20)26;1-5-7(3)10(12)8(4)6(2)9(5)11/h12-19H,1-11H3;8-15H,1-7H3;4-11H,1-3H3;12H2,1-4H3
• InChIKey: VBQCVOSSDGKNMN-UHFFFAOYSA-N
• XLogP: 34.19
• TPSA: 38.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1792.35
LogP ≤ 5	34.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 167677818) is 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(Cl)c(N(c2c(Cl)cccc2Cl)c2c(Cl)cccc2Cl)c(Cl)c1.CC(C)(C)c1cc2c3c(c1)C(C)(C)c1cccc(Cl)c1N3c1c(Cl)cccc1C2(C)C.Cc1c(C)c(Br)c(C)c(C)c1N.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1Br.

What is the InChIKey of 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VBQCVOSSDGKNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41BrN2.C28H29Cl2N.C22H17Cl6N.C10H14BrN/c1-20-22(3)32(23(4)21(2)31(20)39)40-29-16-12-14-25-34(29)41-33-27(37(25,8)9)18-24(36(5,6)7)19-28(33)38(10,11)26-15-13-17-30(40)35(26)41;1-26(2,3)16-14-19-23-20(15-16)28(6,7)18-11-9-13-22(30)25(18)31(23)24-17(27(19,4)5)10-8-12-21(24)29;1-22(2,3)12-10-17(27)21(18(28)11-12)29(19-13(23)6-4-7-14(19)24)20-15(25)8-5-9-16(20)26;1-5-7(3)10(12)8(4)6(2)9(5)11/h12-19H,1-11H3;8-15H,1-7H3;4-11H,1-3H3;12H2,1-4H3.

What are the key properties of 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1792.35 g/mol, XLogP of 34.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,3,5,6-tetramethylaniline;8-(4-bromo-2,3,5,6-tetramethylphenyl)-17-tert-butyl-14,14,22,22-tetramethyl-1,8-diazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;4-tert-butyl-2,6-dichloro-N,N-bis(2,6-dichlorophenyl)aniline;11-tert-butyl-3,19-dichloro-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167677818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).