27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

C139H90B3N7 — CID 161330037

About 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene

27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (PubChem CID 161330037) has the molecular formula C139H90B3N7 and a molecular weight of 1890.73 g/mol. Its IUPAC name is 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.

Molecular Properties

• Compound Name: 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
• PubChem CID: 161330037
• Molecular Formula: C139H90B3N7
• Molecular Weight: 1890.73 g/mol
• Exact Mass: 1889.75
• IUPAC Name: 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene
• SMILES: Cc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3ccc4c(c3)c3ccccc3n4-c3ccccc3)-c3ccccc3N12.c1ccc(-c2ccc3c(c2)-c2cccc4c2B2c5c(cccc5N4c4c(-c5ccccc5)cccc4-c4ccccc4)-c4ccccc4N23)cc1.c1ccc(-c2cccc(-c3ccccc3N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6ccccc6)ccc3N4c3ccccc3-5)c2)cc1
• InChI: InChI=1S/2C48H31BN2.C43H28BN3/c1-4-15-32(16-5-1)35-29-30-43-41(31-35)40-25-14-28-45-47(40)49-46-39(38-21-10-11-26-42(38)51(43)49)24-13-27-44(46)50(45)48-36(33-17-6-2-7-18-33)22-12-23-37(48)34-19-8-3-9-20-34;1-3-14-32(15-4-1)34-18-11-19-36(30-34)37-20-7-9-24-42(37)50-45-26-12-22-39-38-21-8-10-25-43(38)51-44-29-28-35(33-16-5-2-6-17-33)31-41(44)40-23-13-27-46(50)48(40)49(51)47(39)45;1-27-21-23-39-34(25-27)33-16-10-20-41-43(33)44-42-32(30-13-6-8-18-38(30)47(39)44)15-9-19-40(42)46(41)29-22-24-37-35(26-29)31-14-5-7-17-36(31)45(37)28-11-3-2-4-12-28/h2*1-31H;2-26H,1H3
• InChIKey: VLHHWJMBTZNSMM-UHFFFAOYSA-N
• XLogP: 32.53
• TPSA: 24.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1890.73
LogP ≤ 5	32.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The IUPAC name of 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene (CID 161330037) is 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene.

What is the SMILES notation for 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The canonical SMILES for 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is Cc1ccc2c(c1)-c1cccc3c1B1c4c(cccc4N3c3ccc4c(c3)c3ccccc3n4-c3ccccc3)-c3ccccc3N12.c1ccc(-c2ccc3c(c2)-c2cccc4c2B2c5c(cccc5N4c4c(-c5ccccc5)cccc4-c4ccccc4)-c4ccccc4N23)cc1.c1ccc(-c2cccc(-c3ccccc3N3c4cccc5c4B4c6c(cccc63)-c3cc(-c6ccccc6)ccc3N4c3ccccc3-5)c2)cc1.

What is the InChIKey of 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

The InChIKey is VLHHWJMBTZNSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H31BN2.C43H28BN3/c1-4-15-32(16-5-1)35-29-30-43-41(31-35)40-25-14-28-45-47(40)49-46-39(38-21-10-11-26-42(38)51(43)49)24-13-27-44(46)50(45)48-36(33-17-6-2-7-18-33)22-12-23-37(48)34-19-8-3-9-20-34;1-3-14-32(15-4-1)34-18-11-19-36(30-34)37-20-7-9-24-42(37)50-45-26-12-22-39-38-21-8-10-25-43(38)51-44-29-28-35(33-16-5-2-6-17-33)31-41(44)40-23-13-27-46(50)48(40)49(51)47(39)45;1-27-21-23-39-34(25-27)33-16-10-20-41-43(33)44-42-32(30-13-6-8-18-38(30)47(39)44)15-9-19-40(42)46(41)29-22-24-37-35(26-29)31-14-5-7-17-36(31)45(37)28-11-3-2-4-12-28/h2*1-31H;2-26H,1H3.

What are the key properties of 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene?

27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene has a molecular weight of 1890.73 g/mol, XLogP of 32.53, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(2,6-diphenylphenyl)-8-phenyl-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-methyl-27-(9-phenylcarbazol-3-yl)-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene;8-phenyl-27-[2-(3-phenylphenyl)phenyl]-12,27-diaza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13,15,17,19(24),20,22-dodecaene is sourced from PubChem (CID 161330037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).