30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

C66H59BN2S — CID 174128982

About 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (PubChem CID 174128982) has the molecular formula C66H59BN2S and a molecular weight of 923.09 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• PubChem CID: 174128982
• Molecular Formula: C66H59BN2S
• Molecular Weight: 923.09 g/mol
• Exact Mass: 922.45
• IUPAC Name: 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c(c6c6ccc(c3c64)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)-c2ccccc2C7(C)C)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C66H59BN2S/c1-62(2,3)36-20-22-37(23-21-36)69-54-35-57-44(45-31-50-51(34-56(45)70-57)64(6,7)29-28-63(50,4)5)30-43(54)39-24-25-41-59-53(27-26-48-58(59)40-17-13-15-19-47(40)65(48,8)9)68-55-33-49-42(32-52(55)67(69)60(39)61(41)68)38-16-12-14-18-46(38)66(49,10)11/h12-27,30-35H,28-29H2,1-11H3
• InChIKey: OQTROGABDAWIRK-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.09
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (CID 174128982) is 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7c(c6c6ccc(c3c64)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)-c2ccccc2C7(C)C)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

The InChIKey is OQTROGABDAWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2S/c1-62(2,3)36-20-22-37(23-21-36)69-54-35-57-44(45-31-50-51(34-56(45)70-57)64(6,7)29-28-63(50,4)5)30-43(54)39-24-25-41-59-53(27-26-48-58(59)40-17-13-15-19-47(40)65(48,8)9)68-55-33-49-42(32-52(55)67(69)60(39)61(41)68)38-16-12-14-18-46(38)66(49,10)11/h12-27,30-35H,28-29H2,1-11H3.

What are the key properties of 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene?

30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene has a molecular weight of 923.09 g/mol, XLogP of 16.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-10,10,19,19,38,38,41,41-octamethyl-34-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.04,9.015,51.016,28.018,26.020,25.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is sourced from PubChem (CID 174128982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).