30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene

C60H47BN2OS2 — CID 174129913

About 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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 174129913) has the molecular formula C60H47BN2OS2 and a molecular weight of 887.00 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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: 174129913
• Molecular Formula: C60H47BN2OS2
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.32
• IUPAC Name: 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6c7ccccc7oc6c5c5ccc(c3c54)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C60H47BN2OS2/c1-58(2,3)32-16-18-33(19-17-32)63-47-31-53-40(41-27-43-44(29-51(41)66-53)60(6,7)25-24-59(43,4)5)26-39(47)36-20-21-38-54-46(23-22-37-34-12-8-10-14-49(34)64-57(37)54)62-48-28-42-35-13-9-11-15-50(35)65-52(42)30-45(48)61(63)55(36)56(38)62/h8-23,26-31H,24-25H2,1-7H3
• InChIKey: PEOVBYMFXMZBAO-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene (CID 174129913) is 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6c7ccccc7oc6c5c5ccc(c3c54)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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 PEOVBYMFXMZBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2OS2/c1-58(2,3)32-16-18-33(19-17-32)63-47-31-53-40(41-27-43-44(29-51(41)66-53)60(6,7)25-24-59(43,4)5)26-39(47)36-20-21-38-54-46(23-22-37-34-12-8-10-14-49(34)64-57(37)54)62-48-28-42-35-13-9-11-15-50(35)65-52(42)30-45(48)61(63)55(36)56(38)62/h8-23,26-31H,24-25H2,1-7H3.

What are the key properties of 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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 887.00 g/mol, XLogP of 16.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),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 174129913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).