30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene

C55H39BN2OS — CID 174123533

About 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene

30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene (PubChem CID 174123533) has the molecular formula C55H39BN2OS and a molecular weight of 786.81 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene
• PubChem CID: 174123533
• Molecular Formula: C55H39BN2OS
• Molecular Weight: 786.81 g/mol
• Exact Mass: 786.29
• IUPAC Name: 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4oc6ccccc6c4cc32)sc2ccccc27)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C55H39BN2OS/c1-54(2,3)30-18-20-31(21-19-30)58-46-25-40-33-13-7-10-16-48(33)59-49(40)27-38(46)35-22-23-36-39-28-51-41(34-14-8-11-17-50(34)60-51)26-45(39)57-47-24-37-32-12-6-9-15-42(32)55(4,5)43(37)29-44(47)56(58)52(35)53(36)57/h6-29H,1-5H3
• InChIKey: BLELDCRFKPDAJL-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)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene (CID 174123533) is 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4oc6ccccc6c4cc32)sc2ccccc27)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene?

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

What are the key properties of 30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(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)-25,25-dimethyl-40-oxa-5-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.06,11.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2(14),3,6,8,10,12,16,18(26),19,21,23,27,31(43),32,34,36,38,41,44(48),45-henicosaene is sourced from PubChem (CID 174123533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).