27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene

C71H63BN2OSi — CID 174129648

About 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene

27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene (PubChem CID 174129648) has the molecular formula C71H63BN2OSi and a molecular weight of 999.20 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene
• PubChem CID: 174129648
• Molecular Formula: C71H63BN2OSi
• Molecular Weight: 999.20 g/mol
• Exact Mass: 998.48
• IUPAC Name: 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3oc4cc5c(cc4c3B3c4c(cc6c(c42)C(C)(C)c2ccccc2-6)-c2cccc4c2N3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C71H63BN2OSi/c1-68(2,3)45-36-37-57(50(40-45)44-24-13-10-14-25-44)73-66-62-51(48-30-19-20-32-54(48)71(62,8)9)41-52-49-31-23-35-61-65(49)74(58-33-21-22-34-60(58)76(61,46-26-15-11-16-27-46)47-28-17-12-18-29-47)72(63(52)66)64-53-42-55-56(43-59(53)75-67(64)73)70(6,7)39-38-69(55,4)5/h10-37,40-43H,38-39H2,1-9H3
• InChIKey: MCXTZTASCHVWNC-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.20
LogP ≤ 5	14.45
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)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene?

The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene (CID 174129648) is 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene.

What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene?

The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene is CC(C)(C)c1ccc(N2c3oc4cc5c(cc4c3B3c4c(cc6c(c42)C(C)(C)c2ccccc2-6)-c2cccc4c2N3c2ccccc2[Si]4(c2ccccc2)c2ccccc2)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene?

The InChIKey is MCXTZTASCHVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H63BN2OSi/c1-68(2,3)45-36-37-57(50(40-45)44-24-13-10-14-25-44)73-66-62-51(48-30-19-20-32-54(48)71(62,8)9)41-52-49-31-23-35-61-65(49)74(58-33-21-22-34-60(58)76(61,46-26-15-11-16-27-46)47-28-17-12-18-29-47)72(63(52)66)64-53-42-55-56(43-59(53)75-67(64)73)70(6,7)39-38-69(55,4)5/h10-37,40-43H,38-39H2,1-9H3.

What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene?

27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene has a molecular weight of 999.20 g/mol, XLogP of 14.45, 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)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene is sourced from PubChem (CID 174129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).