15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene

C58H42BN3O2S — CID 174120706

About 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene

15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene (PubChem CID 174120706) has the molecular formula C58H42BN3O2S and a molecular weight of 855.87 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene
• PubChem CID: 174120706
• Molecular Formula: C58H42BN3O2S
• Molecular Weight: 855.87 g/mol
• Exact Mass: 855.31
• IUPAC Name: 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene
• SMILES: CC1CCCc2cc3c(cc21)c1c2sc4ccccc4c2c2c4c1n3-c1cc3oc(-c5ccccc5)nc3cc1B4N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C58H42BN3O2S/c1-31-13-12-16-33-25-44-40(26-38(31)33)53-55-54-51(52-37-18-9-11-20-50(37)65-56(52)53)41-28-48-39(36-17-8-10-19-47(36)63-48)27-45(41)62(35-23-21-34(22-24-35)58(2,3)4)59(54)42-29-43-49(30-46(42)61(44)55)64-57(60-43)32-14-6-5-7-15-32/h5-11,14-15,17-31H,12-13,16H2,1-4H3
• InChIKey: ASVQQKDQVPQXNX-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 47.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.87
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene?

The IUPAC name of 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene (CID 174120706) is 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene.

What is the SMILES notation for 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene?

The canonical SMILES for 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene is CC1CCCc2cc3c(cc21)c1c2sc4ccccc4c2c2c4c1n3-c1cc3oc(-c5ccccc5)nc3cc1B4N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene?

The InChIKey is ASVQQKDQVPQXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42BN3O2S/c1-31-13-12-16-33-25-44-40(26-38(31)33)53-55-54-51(52-37-18-9-11-20-50(37)65-56(52)53)41-28-48-39(36-17-8-10-19-47(36)63-48)27-45(41)62(35-23-21-34(22-24-35)58(2,3)4)59(54)42-29-43-49(30-46(42)61(44)55)64-57(60-43)32-14-6-5-7-15-32/h5-11,14-15,17-31H,12-13,16H2,1-4H3.

What are the key properties of 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene?

15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene has a molecular weight of 855.87 g/mol, XLogP of 14.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-33-methyl-21-phenyl-5,22-dioxa-39-thia-15,20,26-triaza-16-boratridecacyclo[24.20.2.02,14.04,12.06,11.016,47.017,25.019,23.027,36.029,34.037,48.038,46.040,45]octatetraconta-1(47),2(14),3,6,8,10,12,17,19(23),20,24,27(36),28,34,37(48),38(46),40,42,44-nonadecaene is sourced from PubChem (CID 174120706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).