40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene

C60H49BN2O2 — CID 174132521

About 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene

40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene (PubChem CID 174132521) has the molecular formula C60H49BN2O2 and a molecular weight of 840.88 g/mol. Its IUPAC name is 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene.

Molecular Properties

• Compound Name: 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene
• PubChem CID: 174132521
• Molecular Formula: C60H49BN2O2
• Molecular Weight: 840.88 g/mol
• Exact Mass: 840.39
• IUPAC Name: 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccc(C(C)(C)C)cc13)-c1ccccc1C4(C)C
• InChI: InChI=1S/C60H49BN2O2/c1-32-24-43-39-29-53-42(40-25-34(59(5,6)7)20-23-52(40)65-53)28-49(39)63(35-21-18-33(19-22-35)58(2,3)4)61-47-26-38-36-14-10-12-16-45(36)60(8,9)46(38)31-50(47)62-48-27-41-37-15-11-13-17-51(37)64-54(41)30-44(48)55(32)57(62)56(43)61/h10-31H,1-9H3
• InChIKey: KCZVDJACGXTLBZ-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.88
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene?

The IUPAC name of 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene (CID 174132521) is 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene.

What is the SMILES notation for 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene?

The canonical SMILES for 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene is Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccc(C(C)(C)C)cc13)-c1ccccc1C4(C)C.

What is the InChIKey of 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene?

The InChIKey is KCZVDJACGXTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49BN2O2/c1-32-24-43-39-29-53-42(40-25-34(59(5,6)7)20-23-52(40)65-53)28-49(39)63(35-21-18-33(19-22-35)58(2,3)4)61-47-26-38-36-14-10-12-16-45(36)60(8,9)46(38)31-50(47)62-48-27-41-37-15-11-13-17-51(37)64-54(41)30-44(48)55(32)57(62)56(43)61/h10-31H,1-9H3.

What are the key properties of 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene?

40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene has a molecular weight of 840.88 g/mol, XLogP of 15.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-46-(4-tert-butylphenyl)-11,11,30-trimethyl-25,36-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37(42),38,40,43-henicosaene is sourced from PubChem (CID 174132521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).