60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene

C98H65BN2 — CID 176875445

About 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene

60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene (PubChem CID 176875445) has the molecular formula C98H65BN2 and a molecular weight of 1281.42 g/mol. Its IUPAC name is 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene.

Molecular Properties

• Compound Name: 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene
• PubChem CID: 176875445
• Molecular Formula: C98H65BN2
• Molecular Weight: 1281.42 g/mol
• Exact Mass: 1280.52
• IUPAC Name: 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene
• SMILES: CC(C)(c1ccccc1)c1ccc(-c2ccc(-c3cc4c5c(c3)-n3c6ccc7c8ccccc8c8ccccc8c7c6c6c7c8ccccc8c8ccccc8c7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)c(-c3ccc(C(C)(C)c4ccccc4)cc3)c2)cc1
• InChI: InChI=1S/C98H65BN2/c1-97(2,64-25-7-5-8-26-64)66-45-39-58(40-46-66)61-43-49-68(80(53-61)60-41-47-67(48-42-60)98(3,4)65-27-9-6-10-28-65)63-55-86-94-87(56-63)101-85-52-50-79-75-35-17-15-31-71(75)73-33-19-21-37-77(73)88(79)92(85)93-89-78-38-22-20-34-74(78)72-32-16-18-36-76(72)81(89)57-83(96(93)101)99(94)82-54-62-24-12-14-30-70(62)91-90-69-29-13-11-23-59(69)44-51-84(90)100(86)95(82)91/h5-57H,1-4H3
• InChIKey: REAPTGQULSGKCT-UHFFFAOYSA-N
• XLogP: 23.90
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.42
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene?

The IUPAC name of 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene (CID 176875445) is 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene.

What is the SMILES notation for 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene?

The canonical SMILES for 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene is CC(C)(c1ccccc1)c1ccc(-c2ccc(-c3cc4c5c(c3)-n3c6ccc7c8ccccc8c8ccccc8c7c6c6c7c8ccccc8c8ccccc8c7cc(c63)B5c3cc5ccccc5c5c6c7ccccc7ccc6n-4c35)c(-c3ccc(C(C)(C)c4ccccc4)cc3)c2)cc1.

What is the InChIKey of 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene?

The InChIKey is REAPTGQULSGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H65BN2/c1-97(2,64-25-7-5-8-26-64)66-45-39-58(40-46-66)61-43-49-68(80(53-61)60-41-47-67(48-42-60)98(3,4)65-27-9-6-10-28-65)63-55-86-94-87(56-63)101-85-52-50-79-75-35-17-15-31-71(75)73-33-19-21-37-77(73)88(79)92(85)93-89-78-38-22-20-34-74(78)72-32-16-18-36-76(72)81(89)57-83(96(93)101)99(94)82-54-62-24-12-14-30-70(62)91-90-69-29-13-11-23-59(69)44-51-84(90)100(86)95(82)91/h5-57H,1-4H3.

What are the key properties of 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene?

60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene has a molecular weight of 1281.42 g/mol, XLogP of 23.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 60-[2,4-bis[4-(2-phenylpropan-2-yl)phenyl]phenyl]-1,57-diaza-37-boraheptadecacyclo[34.26.1.137,58.138,46.02,19.05,18.06,11.012,17.020,63.021,34.022,27.028,33.040,45.047,56.048,53.057,65.062,64]pentahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(63),21(34),22,24,26,28,30,32,35,38,40,42,44,46(65),47(56),48,50,52,54,58(64),59,61-hentriacontaene is sourced from PubChem (CID 176875445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).