30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene

C55H39BN2OS — CID 174128123

About 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene

30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene (PubChem CID 174128123) has the molecular formula C55H39BN2OS and a molecular weight of 786.81 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• PubChem CID: 174128123
• Molecular Formula: C55H39BN2OS
• Molecular Weight: 786.81 g/mol
• Exact Mass: 786.29
• IUPAC Name: 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C55H39BN2OS/c1-54(2,3)30-18-20-31(21-19-30)58-44-27-37-32-12-6-9-15-40(32)55(4,5)41(37)26-38(44)34-22-23-36-50-43(24-25-47-51(50)35-14-7-10-16-46(35)59-47)57-45-28-39-33-13-8-11-17-48(33)60-49(39)29-42(45)56(58)52(34)53(36)57/h6-29H,1-5H3
• InChIKey: BSVVNXPJLXODGO-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.81
LogP ≤ 5	13.89
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-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene (CID 174128123) is 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The InChIKey is BSVVNXPJLXODGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39BN2OS/c1-54(2,3)30-18-20-31(21-19-30)58-44-27-37-32-12-6-9-15-40(32)55(4,5)41(37)26-38(44)34-22-23-36-50-43(24-25-47-51(50)35-14-7-10-16-46(35)59-47)57-45-28-39-33-13-8-11-17-48(33)60-49(39)29-42(45)56(58)52(34)53(36)57/h6-29H,1-5H3.

What are the key properties of 30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-40,40-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene has a molecular weight of 786.81 g/mol, XLogP of 13.89, 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-dimethyl-10-oxa-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.03,11.04,9.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3(11),4,6,8,12,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene is sourced from PubChem (CID 174128123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).