12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione

C60H40B4N2O2 — CID 166006971

About 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione

12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione (PubChem CID 166006971) has the molecular formula C60H40B4N2O2 and a molecular weight of 864.24 g/mol. Its IUPAC name is 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione.

Molecular Properties

• Compound Name: 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione
• PubChem CID: 166006971
• Molecular Formula: C60H40B4N2O2
• Molecular Weight: 864.24 g/mol
• Exact Mass: 864.35
• IUPAC Name: 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione
• SMILES: Cc1cccc(C)c1B1c2ccccc2B2c3cc4c(cc3-n3c5ccccc5c(=O)c5ccc1c2c53)-n1c2ccccc2c(=O)c2ccc3c(c21)B4c1ccccc1B3c1c(C)cccc1C
• InChI: InChI=1S/C60H40B4N2O2/c1-33-15-13-16-34(2)53(33)61-41-21-7-9-23-43(41)63-47-31-48-52(32-51(47)65-49-25-11-5-19-37(49)59(67)39-27-29-45(61)55(63)57(39)65)66-50-26-12-6-20-38(50)60(68)40-28-30-46-56(58(40)66)64(48)44-24-10-8-22-42(44)62(46)54-35(3)17-14-18-36(54)4/h5-32H,1-4H3
• InChIKey: TUTWAABBKMNGJF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	864.24
LogP ≤ 5	3.15
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'}

Frequently Asked Questions

What is the IUPAC name of 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione?

The IUPAC name of 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione (CID 166006971) is 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione.

What is the SMILES notation for 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione?

The canonical SMILES for 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione is Cc1cccc(C)c1B1c2ccccc2B2c3cc4c(cc3-n3c5ccccc5c(=O)c5ccc1c2c53)-n1c2ccccc2c(=O)c2ccc3c(c21)B4c1ccccc1B3c1c(C)cccc1C.

What is the InChIKey of 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione?

The InChIKey is TUTWAABBKMNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B4N2O2/c1-33-15-13-16-34(2)53(33)61-41-21-7-9-23-43(41)63-47-31-48-52(32-51(47)65-49-25-11-5-19-37(49)59(67)39-27-29-45(61)55(63)57(39)65)66-50-26-12-6-20-38(50)60(68)40-28-30-46-56(58(40)66)64(48)44-24-10-8-22-42(44)62(46)54-35(3)17-14-18-36(54)4/h5-32H,1-4H3.

What are the key properties of 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione?

12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione has a molecular weight of 864.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,40-bis(2,6-dimethylphenyl)-24,28-diaza-1,5,12,40-tetraboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene-17,35-dione is sourced from PubChem (CID 166006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).