30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene

C56H41BN2OS — CID 174132129

About 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene

30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene (PubChem CID 174132129) has the molecular formula C56H41BN2OS and a molecular weight of 800.84 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• PubChem CID: 174132129
• Molecular Formula: C56H41BN2OS
• Molecular Weight: 800.84 g/mol
• Exact Mass: 800.30
• IUPAC Name: 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• SMILES: Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4sc6ccccc6c4cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)c1ccccc1-3)oc1ccccc15
• InChI: InChI=1S/C56H41BN2OS/c1-30-23-40-37-25-43-36(33-13-7-10-16-42(33)56(43,5)6)27-46(37)59(32-21-19-31(20-22-32)55(2,3)4)57-44-26-39-35-15-9-12-18-50(35)61-51(39)29-47(44)58-45-28-49-38(34-14-8-11-17-48(34)60-49)24-41(45)52(30)54(58)53(40)57/h7-29H,1-6H3
• InChIKey: WUNMLHXVEVRVCY-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.84
LogP ≤ 5	14.20
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)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene (CID 174132129) is 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene is Cc1cc2c3c4c1c1cc5c(cc1n4-c1cc4sc6ccccc6c4cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)c1ccccc1-3)oc1ccccc15.

What is the InChIKey of 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The InChIKey is WUNMLHXVEVRVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2OS/c1-30-23-40-37-25-43-36(33-13-7-10-16-42(33)56(43,5)6)27-46(37)59(32-21-19-31(20-22-32)55(2,3)4)57-44-26-39-35-15-9-12-18-50(35)61-51(39)29-47(44)58-45-28-49-38(34-14-8-11-17-48(34)60-49)24-41(45)52(30)54(58)53(40)57/h7-29H,1-6H3.

What are the key properties of 30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene has a molecular weight of 800.84 g/mol, XLogP of 14.20, 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)-40,40,46-trimethyl-11-oxa-19-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31,33(41),34,36,38,42,44(48),45-henicosaene is sourced from PubChem (CID 174132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).