3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C88H60BBrN8O4 — CID 157233736

About 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 157233736) has the molecular formula C88H60BBrN8O4 and a molecular weight of 1384.22 g/mol. Its IUPAC name is 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 157233736
• Molecular Formula: C88H60BBrN8O4
• Molecular Weight: 1384.22 g/mol
• Exact Mass: 1382.40
• IUPAC Name: 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cccc(C)c1-n1c(-c2ccc(Oc3cccc(Oc4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3Br)cc2)nc2ccccc21.Cc1cccc(C)c1-n1c(-c2ccc3c(c2)B2c4cc5c(cc4Oc4cccc(c42)O3)c2ccccc2n5-c2ccccn2)nc2ccccc21
• InChI: InChI=1S/C44H29BN4O2.C44H31BrN4O2/c1-26-11-9-12-27(2)43(26)49-35-16-6-4-14-33(35)47-44(49)28-20-21-37-31(23-28)45-32-25-36-30(24-40(32)51-39-18-10-17-38(50-37)42(39)45)29-13-3-5-15-34(29)48(36)41-19-7-8-22-46-41;1-28-11-9-12-29(2)43(28)49-38-16-6-4-14-35(38)47-44(49)30-20-22-31(23-21-30)50-39-17-10-18-40(42(39)45)51-32-24-25-37-34(27-32)33-13-3-5-15-36(33)48(37)41-19-7-8-26-46-41/h3-25H,1-2H3;3-27H,1-2H3
• InChIKey: AUJXSHIFJUIJKA-UHFFFAOYSA-N
• XLogP: 20.68
• TPSA: 108.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.22
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 157233736) is 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cccc(C)c1-n1c(-c2ccc(Oc3cccc(Oc4ccc5c(c4)c4ccccc4n5-c4ccccn4)c3Br)cc2)nc2ccccc21.Cc1cccc(C)c1-n1c(-c2ccc3c(c2)B2c4cc5c(cc4Oc4cccc(c42)O3)c2ccccc2n5-c2ccccn2)nc2ccccc21.

What is the InChIKey of 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is AUJXSHIFJUIJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BN4O2.C44H31BrN4O2/c1-26-11-9-12-27(2)43(26)49-35-16-6-4-14-33(35)47-44(49)28-20-21-37-31(23-28)45-32-25-36-30(24-40(32)51-39-18-10-17-38(50-37)42(39)45)29-13-3-5-15-34(29)48(36)41-19-7-8-22-46-41;1-28-11-9-12-29(2)43(28)49-38-16-6-4-14-35(38)47-44(49)30-20-22-31(23-21-30)50-39-17-10-18-40(42(39)45)51-32-24-25-37-34(27-32)33-13-3-5-15-36(33)48(37)41-19-7-8-26-46-41/h3-25H,1-2H3;3-27H,1-2H3.

What are the key properties of 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1384.22 g/mol, XLogP of 20.68, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-bromo-3-[4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]phenoxy]phenoxy]-9-pyridin-2-ylcarbazole;25-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-5-pyridin-2-yl-15,21-dioxa-5-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 157233736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).