30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

C64H55BN2O2 — CID 174131760

About 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (PubChem CID 174131760) has the molecular formula C64H55BN2O2 and a molecular weight of 894.97 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• PubChem CID: 174131760
• Molecular Formula: C64H55BN2O2
• Molecular Weight: 894.97 g/mol
• Exact Mass: 894.44
• IUPAC Name: 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3oc6cc7c(cc6c3cc1-2)C(C)(C)CCC7(C)C)C(C)(C)c1ccccc1-4)oc1ccccc15
• InChI: InChI=1S/C64H55BN2O2/c1-34-25-44-40-26-42-43-28-48-49(63(7,8)24-23-62(48,5)6)31-55(43)69-57(42)33-52(40)67(36-21-19-35(20-22-36)61(2,3)4)65-50-30-47-39(37-15-11-13-17-46(37)64(47,9)10)29-53(50)66-51-32-56-41(38-16-12-14-18-54(38)68-56)27-45(51)58(34)60(66)59(44)65/h11-22,25-33H,23-24H2,1-10H3
• InChIKey: XVZYHVJUKHYQLE-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.97
LogP ≤ 5	16.08
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 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (CID 174131760) is 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3oc6cc7c(cc6c3cc1-2)C(C)(C)CCC7(C)C)C(C)(C)c1ccccc1-4)oc1ccccc15.

What is the InChIKey of 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The InChIKey is XVZYHVJUKHYQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H55BN2O2/c1-34-25-44-40-26-42-43-28-48-49(63(7,8)24-23-62(48,5)6)31-55(43)69-57(42)33-52(40)67(36-21-19-35(20-22-36)61(2,3)4)65-50-30-47-39(37-15-11-13-17-46(37)64(47,9)10)29-53(50)66-51-32-56-41(38-16-12-14-18-54(38)68-56)27-45(51)58(34)60(66)59(44)65/h11-22,25-33H,23-24H2,1-10H3.

What are the key properties of 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene has a molecular weight of 894.97 g/mol, XLogP of 16.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-25,25,38,38,41,41,50-heptamethyl-11,34-dioxa-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3,5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is sourced from PubChem (CID 174131760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).