2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid

C211H150BBr6N3O11 — CID 159468875

About 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid

2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid (PubChem CID 159468875) has the molecular formula C211H150BBr6N3O11 and a molecular weight of 3393.77 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid
• PubChem CID: 159468875
• Molecular Formula: C211H150BBr6N3O11
• Molecular Weight: 3393.77 g/mol
• Exact Mass: 3385.65
• IUPAC Name: 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid
• SMILES: Brc1ccc(-c2cn3cccnc3n2)cc1.CC1(C)c2cc(B(O)O)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(Br)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O.CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc2ccccc2c1)c1ccccc1C3(C)c1ccc2ccccc2c1.CC1(C)c2cc(Br)ccc2-c2ccc(C(=O)c3ccccc3C(=O)O)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.O=C1OC(=O)c2ccccc21
• InChI: InChI=1S/C44H33BrO.C43H31BO2.C43H29Br.C23H17BrO3.C23H15BrO2.C15H13Br.C12H8BrN3.C8H4O3/c1-42(2)38-24-33(45)20-21-34(38)35-25-40-41(26-39(35)42)44(46,32-19-17-28-11-5-7-13-30(28)23-32)37-15-9-8-14-36(37)43(40,3)31-18-16-27-10-4-6-12-29(27)22-31;1-43(2)39-23-32(44(45)46)19-20-33(39)36-24-37-38(25-40(36)43)42(31-18-16-27-10-4-6-12-29(27)22-31)35-14-8-7-13-34(35)41(37)30-17-15-26-9-3-5-11-28(26)21-30;1-43(2)39-23-32(44)19-20-33(39)36-24-37-38(25-40(36)43)42(31-18-16-27-10-4-6-12-29(27)22-31)35-14-8-7-13-34(35)41(37)30-17-15-26-9-3-5-11-28(26)21-30;1-23(2)19-11-13(21(25)17-5-3-4-6-18(17)22(26)27)7-9-15(19)16-10-8-14(24)12-20(16)23;1-23(2)19-9-12(24)7-8-13(19)16-10-17-18(11-20(16)23)22(26)15-6-4-3-5-14(15)21(17)25;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11;9-7-5-3-1-2-4-6(5)8(10)11-7/h4-26,46H,1-3H3;3-25,45-46H,1-2H3;3-25H,1-2H3;3-12H,1-2H3,(H,26,27);3-11H,1-2H3;3-9H,1-2H3;1-8H;1-4H
• InChIKey: LVNPNHCEAYMUPQ-UHFFFAOYSA-N
• XLogP: 53.46
• TPSA: 222.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3393.77
LogP ≤ 5	53.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid?

The IUPAC name of 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid (CID 159468875) is 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid.

What is the SMILES notation for 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid?

The canonical SMILES for 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid is Brc1ccc(-c2cn3cccnc3n2)cc1.CC1(C)c2cc(B(O)O)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(Br)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1ccccc1C3=O.CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(O)(c1ccc2ccccc2c1)c1ccccc1C3(C)c1ccc2ccccc2c1.CC1(C)c2cc(Br)ccc2-c2ccc(C(=O)c3ccccc3C(=O)O)cc21.CC1(C)c2ccccc2-c2ccc(Br)cc21.O=C1OC(=O)c2ccccc21.

What is the InChIKey of 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid?

The InChIKey is LVNPNHCEAYMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33BrO.C43H31BO2.C43H29Br.C23H17BrO3.C23H15BrO2.C15H13Br.C12H8BrN3.C8H4O3/c1-42(2)38-24-33(45)20-21-34(38)35-25-40-41(26-39(35)42)44(46,32-19-17-28-11-5-7-13-30(28)23-32)37-15-9-8-14-36(37)43(40,3)31-18-16-27-10-4-6-12-29(27)22-31;1-43(2)39-23-32(44(45)46)19-20-33(39)36-24-37-38(25-40(36)43)42(31-18-16-27-10-4-6-12-29(27)22-31)35-14-8-7-13-34(35)41(37)30-17-15-26-9-3-5-11-28(26)21-30;1-43(2)39-23-32(44)19-20-33(39)36-24-37-38(25-40(36)43)42(31-18-16-27-10-4-6-12-29(27)22-31)35-14-8-7-13-34(35)41(37)30-17-15-26-9-3-5-11-28(26)21-30;1-23(2)19-11-13(21(25)17-5-3-4-6-18(17)22(26)27)7-9-15(19)16-10-8-14(24)12-20(16)23;1-23(2)19-9-12(24)7-8-13(19)16-10-17-18(11-20(16)23)22(26)15-6-4-3-5-14(15)21(17)25;1-15(2)13-6-4-3-5-11(13)12-8-7-10(16)9-14(12)15;13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11;9-7-5-3-1-2-4-6(5)8(10)11-7/h4-26,46H,1-3H3;3-25,45-46H,1-2H3;3-25H,1-2H3;3-12H,1-2H3,(H,26,27);3-11H,1-2H3;3-9H,1-2H3;1-8H;1-4H.

What are the key properties of 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid?

2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid has a molecular weight of 3393.77 g/mol, XLogP of 53.46, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid is sourced from PubChem (CID 159468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).