27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene

C72H63BN2S — CID 174140171

About 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene

27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene (PubChem CID 174140171) has the molecular formula C72H63BN2S and a molecular weight of 999.19 g/mol. Its IUPAC name is 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene.

Molecular Properties

• Compound Name: 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene
• PubChem CID: 174140171
• Molecular Formula: C72H63BN2S
• Molecular Weight: 999.19 g/mol
• Exact Mass: 998.48
• IUPAC Name: 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3c2sc2cc6c(cc32)C(C)(C)CCC6(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H63BN2S/c1-8-9-24-45-37-38-59(51(41-45)46-25-13-10-14-26-46)74-61-43-52-49-31-19-20-33-54(49)71(6,7)64(52)63-50-32-23-35-56-67(50)75(60-36-22-21-34-55(60)72(56,47-27-15-11-16-28-47)48-29-17-12-18-30-48)73(66(61)63)65-53-42-57-58(44-62(53)76-68(65)74)70(4,5)40-39-69(57,2)3/h10-23,25-38,41-44H,8-9,24,39-40H2,1-7H3
• InChIKey: BCCHJTNWVCTLRB-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.19
LogP ≤ 5	17.97
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-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene?

The IUPAC name of 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene (CID 174140171) is 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene.

What is the SMILES notation for 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene?

The canonical SMILES for 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3c2sc2cc6c(cc32)C(C)(C)CCC6(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene?

The InChIKey is BCCHJTNWVCTLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2S/c1-8-9-24-45-37-38-59(51(41-45)46-25-13-10-14-26-46)74-61-43-52-49-31-19-20-33-54(49)71(6,7)64(52)63-50-32-23-35-56-67(50)75(60-36-22-21-34-55(60)72(56,47-27-15-11-16-28-47)48-29-17-12-18-30-48)73(66(61)63)65-53-42-57-58(44-62(53)76-68(65)74)70(4,5)40-39-69(57,2)3/h10-23,25-38,41-44H,8-9,24,39-40H2,1-7H3.

What are the key properties of 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene?

27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene has a molecular weight of 999.19 g/mol, XLogP of 17.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene is sourced from PubChem (CID 174140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).