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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene

C107H112BrN5 — CID 167609709

About 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene

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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene (PubChem CID 167609709) has the molecular formula C107H112BrN5 and a molecular weight of 1548.01 g/mol. Its IUPAC name is 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene.

Molecular Properties

• Compound Name: 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene
• PubChem CID: 167609709
• Molecular Formula: C107H112BrN5
• Molecular Weight: 1548.01 g/mol
• Exact Mass: 1545.81
• IUPAC Name: 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene
• SMILES: CC1(C)c2ccccc2Cc2ccccc21.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1Br.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1N1c2ccccc2C(C)(C)c2ccccc21
• InChI: InChI=1S/C53H55N3.C38H41BrN2.C16H16/c1-30-32(3)46(33(4)31(2)45(30)54-41-24-16-14-20-35(41)51(8,9)36-21-15-17-25-42(36)54)55-43-26-18-22-37-48(43)56-47-39(52(37,10)11)28-34(50(5,6)7)29-40(47)53(12,13)38-23-19-27-44(55)49(38)56;1-20-22(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;1-16(2)14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h14-29H,1-13H3;12-19H,1-11H3;3-10H,11H2,1-2H3
• InChIKey: KWFCJOOTIUTRNB-UHFFFAOYSA-N
• XLogP: 30.29
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1548.01
LogP ≤ 5	30.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene?

The IUPAC name of 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene (CID 167609709) is 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene.

What is the SMILES notation for 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene?

The canonical SMILES for 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene is CC1(C)c2ccccc2Cc2ccccc21.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1Br.Cc1c(C)c(N2c3cccc4c3N3c5c2cccc5C(C)(C)c2cc(C(C)(C)C)cc(c23)C4(C)C)c(C)c(C)c1N1c2ccccc2C(C)(C)c2ccccc21.

What is the InChIKey of 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene?

The InChIKey is KWFCJOOTIUTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N3.C38H41BrN2.C16H16/c1-30-32(3)46(33(4)31(2)45(30)54-41-24-16-14-20-35(41)51(8,9)36-21-15-17-25-42(36)54)55-43-26-18-22-37-48(43)56-47-39(52(37,10)11)28-34(50(5,6)7)29-40(47)53(12,13)38-23-19-27-44(55)49(38)56;1-20-22(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;1-16(2)14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h14-29H,1-13H3;12-19H,1-11H3;3-10H,11H2,1-2H3.

What are the key properties of 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene?

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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene has a molecular weight of 1548.01 g/mol, XLogP of 30.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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;17-tert-butyl-8-[4-(9,9-dimethylacridin-10-yl)-2,3,5,6-tetramethylphenyl]-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;10,10-dimethyl-9H-anthracene is sourced from PubChem (CID 167609709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).