27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene

C68H51BN2O — CID 174130421

About 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene

27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene (PubChem CID 174130421) has the molecular formula C68H51BN2O and a molecular weight of 922.98 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
• PubChem CID: 174130421
• Molecular Formula: C68H51BN2O
• Molecular Weight: 922.98 g/mol
• Exact Mass: 922.41
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C68H51BN2O/c1-66(2,3)45-36-39-56(49(40-45)42-22-9-6-10-23-42)70-58-41-50-46-28-16-20-35-59(46)72-65(50)61-48-30-21-33-54-63(48)71(57-34-19-18-32-52(57)68(54,43-24-11-7-12-25-43)44-26-13-8-14-27-44)69(62(58)61)55-38-37-53-60(64(55)70)47-29-15-17-31-51(47)67(53,4)5/h6-41H,1-5H3
• InChIKey: BOGILGVQZMZOGJ-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.98
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene (CID 174130421) is 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The InChIKey is BOGILGVQZMZOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H51BN2O/c1-66(2,3)45-36-39-56(49(40-45)42-22-9-6-10-23-42)70-58-41-50-46-28-16-20-35-59(46)72-65(50)61-48-30-21-33-54-63(48)71(57-34-19-18-32-52(57)68(54,43-24-11-7-12-25-43)44-26-13-8-14-27-44)69(62(58)61)55-38-37-53-60(64(55)70)47-29-15-17-31-51(47)67(53,4)5/h6-41H,1-5H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene has a molecular weight of 922.98 g/mol, XLogP of 16.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174130421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).