40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

C93H72BN5 — CID 176875912

About 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (PubChem CID 176875912) has the molecular formula C93H72BN5 and a molecular weight of 1270.45 g/mol. Its IUPAC name is 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

Molecular Properties

• Compound Name: 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• PubChem CID: 176875912
• Molecular Formula: C93H72BN5
• Molecular Weight: 1270.45 g/mol
• Exact Mass: 1269.59
• IUPAC Name: 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• SMILES: Cc1cc(C)c(-c2nc(-c3cc4c5c(c3)-n3c6ccc7c8ccccc8c8ccccc8c7c6c6cc(-c7ccccc7-c7ccccc7)cc(c63)B5c3cc(C(C)(C)c5ccccc5)cc5c6cc(C(C)(C)c7ccccc7)ccc6n-4c35)nc(-c3c(C)cc(C)cc3C)n2)c(C)c1
• InChI: InChI=1S/C93H72BN5/c1-53-42-55(3)82(56(4)43-53)90-95-89(96-91(97-90)83-57(5)44-54(2)45-58(83)6)61-48-80-86-81(49-61)99-79-41-39-72-70-36-23-22-34-68(70)69-35-24-25-37-71(69)84(72)85(79)75-46-60(67-33-21-20-32-66(67)59-26-14-11-15-27-59)47-76(88(75)99)94(86)77-52-65(93(9,10)63-30-18-13-19-31-63)51-74-73-50-64(38-40-78(73)98(80)87(74)77)92(7,8)62-28-16-12-17-29-62/h11-52H,1-10H3
• InChIKey: AUDMZNZVEZOBKB-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.45
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The IUPAC name of 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (CID 176875912) is 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

What is the SMILES notation for 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The canonical SMILES for 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is Cc1cc(C)c(-c2nc(-c3cc4c5c(c3)-n3c6ccc7c8ccccc8c8ccccc8c7c6c6cc(-c7ccccc7-c7ccccc7)cc(c63)B5c3cc(C(C)(C)c5ccccc5)cc5c6cc(C(C)(C)c7ccccc7)ccc6n-4c35)nc(-c3c(C)cc(C)cc3C)n2)c(C)c1.

What is the InChIKey of 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The InChIKey is AUDMZNZVEZOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H72BN5/c1-53-42-55(3)82(56(4)43-53)90-95-89(96-91(97-90)83-57(5)44-54(2)45-58(83)6)61-48-80-86-81(49-61)99-79-41-39-72-70-36-23-22-34-68(70)69-35-24-25-37-71(69)84(72)85(79)75-46-60(67-33-21-20-32-66(67)59-26-14-11-15-27-59)47-76(88(75)99)94(86)77-52-65(93(9,10)63-30-18-13-19-31-63)51-74-73-50-64(38-40-78(73)98(80)87(74)77)92(7,8)62-28-16-12-17-29-62/h11-52H,1-10H3.

What are the key properties of 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene has a molecular weight of 1270.45 g/mol, XLogP of 21.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 40-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-22-(2-phenylphenyl)-28,33-bis(2-phenylpropan-2-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is sourced from PubChem (CID 176875912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).