30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene

C52H33BN2OS2 — CID 174127823

About 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene

30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene (PubChem CID 174127823) has the molecular formula C52H33BN2OS2 and a molecular weight of 776.80 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• PubChem CID: 174127823
• Molecular Formula: C52H33BN2OS2
• Molecular Weight: 776.80 g/mol
• Exact Mass: 776.21
• IUPAC Name: 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)sc2ccccc24)sc2ccccc25)cc1
• InChI: InChI=1S/C52H33BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)55-40-26-46-36(30-10-5-8-14-44(30)57-46)24-35(40)32-20-21-34-48-39(22-23-43-49(48)33-12-4-7-13-42(33)56-43)54-41-27-47-37(31-11-6-9-15-45(31)58-47)25-38(41)53(55)50(32)51(34)54/h4-27H,1-3H3
• InChIKey: KRHVDVHGBMXWNX-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.80
LogP ≤ 5	13.95
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)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene (CID 174127823) is 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc7oc8ccccc8c7c6c6ccc(c3c64)-c3cc4c(cc32)sc2ccccc24)sc2ccccc25)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

The InChIKey is KRHVDVHGBMXWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)55-40-26-46-36(30-10-5-8-14-44(30)57-46)24-35(40)32-20-21-34-48-39(22-23-43-49(48)33-12-4-7-13-42(33)56-43)54-41-27-47-37(31-11-6-9-15-45(31)58-47)25-38(41)53(55)50(32)51(34)54/h4-27H,1-3H3.

What are the key properties of 30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene has a molecular weight of 776.80 g/mol, XLogP of 13.95, 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)-10-oxa-19,34-dithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),20,22,24,27,31(43),32,35,37,39,41,44(48),45-henicosaene is sourced from PubChem (CID 174127823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).