20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

C142H106BBrN2O2 — CID 157150756

About 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole

20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (PubChem CID 157150756) has the molecular formula C142H106BBrN2O2 and a molecular weight of 1963.14 g/mol. Its IUPAC name is 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
• PubChem CID: 157150756
• Molecular Formula: C142H106BBrN2O2
• Molecular Weight: 1963.14 g/mol
• Exact Mass: 1960.75
• IUPAC Name: 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole
• SMILES: CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)C(C)(C)c4ccccc4-6)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3c4ccccc4c(Br)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21
• InChI: InChI=1S/C68H47N.C41H27Br.C33H32BNO2/c1-67(2)59-29-17-16-24-47(59)56-37-58-57-34-40(31-33-63(57)69(64(58)39-62(56)67)42-18-6-5-7-19-42)65-49-25-12-14-27-51(49)66(52-28-15-13-26-50(52)65)41-30-32-48-55-36-53-45-22-10-8-20-43(45)44-21-9-11-23-46(44)54(53)38-61(55)68(3,4)60(48)35-41;1-41(2)37-21-24(39-30-15-7-9-17-32(30)40(42)33-18-10-8-16-31(33)39)19-20-29(37)36-22-34-27-13-5-3-11-25(27)26-12-4-6-14-28(26)35(34)23-38(36)41;1-31(2)27-15-11-10-14-23(27)24-19-26-25-18-21(34-36-32(3,4)33(5,6)37-34)16-17-29(25)35(30(26)20-28(24)31)22-12-8-7-9-13-22/h5-39H,1-4H3;3-23H,1-2H3;7-20H,1-6H3
• InChIKey: ALFOSEZWQNXNHS-UHFFFAOYSA-N
• XLogP: 38.07
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1963.14
LogP ≤ 5	38.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The IUPAC name of 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole (CID 157150756) is 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole.

What is the SMILES notation for 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The canonical SMILES for 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)C(C)(C)c4ccccc4-6)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3c4ccccc4c(Br)c4ccccc34)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)ccc4n(-c4ccccc4)c3cc21.

What is the InChIKey of 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

The InChIKey is ALFOSEZWQNXNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47N.C41H27Br.C33H32BNO2/c1-67(2)59-29-17-16-24-47(59)56-37-58-57-34-40(31-33-63(57)69(64(58)39-62(56)67)42-18-6-5-7-19-42)65-49-25-12-14-27-51(49)66(52-28-15-13-26-50(52)65)41-30-32-48-55-36-53-45-22-10-8-20-43(45)44-21-9-11-23-46(44)54(53)38-61(55)68(3,4)60(48)35-41;1-41(2)37-21-24(39-30-15-7-9-17-32(30)40(42)33-18-10-8-16-31(33)39)19-20-29(37)36-22-34-27-13-5-3-11-25(27)26-12-4-6-14-28(26)35(34)23-38(36)41;1-31(2)27-15-11-10-14-23(27)24-19-26-25-18-21(34-36-32(3,4)33(5,6)37-34)16-17-29(25)35(30(26)20-28(24)31)22-12-8-7-9-13-22/h5-39H,1-4H3;3-23H,1-2H3;7-20H,1-6H3.

What are the key properties of 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole?

20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole has a molecular weight of 1963.14 g/mol, XLogP of 38.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(10-bromoanthracen-9-yl)-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-[10-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)anthracen-9-yl]-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole;7,7-dimethyl-5-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[2,1-b]carbazole is sourced from PubChem (CID 157150756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).