24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C88H102BN3 — CID 168725451

About 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 168725451) has the molecular formula C88H102BN3 and a molecular weight of 1212.62 g/mol. Its IUPAC name is 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 168725451
• Molecular Formula: C88H102BN3
• Molecular Weight: 1212.62 g/mol
• Exact Mass: 1211.82
• IUPAC Name: 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccc3c(c2)c2cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)ccc2n3-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c(C(C)C)c1
• InChI: InChI=1S/C88H102BN3/c1-49(2)57-39-65(51(5)6)81(66(40-57)52(7)8)55-25-33-75-69(37-55)70-38-56(82-67(53(9)10)41-58(50(3)4)42-68(82)54(11)12)26-34-76(70)91(75)64-47-79-83-80(48-64)92-77-35-29-60(86(16,17)18)43-71(77)72-44-62(88(22,23)24)46-74(84(72)92)89(83)73-45-61(87(19,20)21)30-36-78(73)90(79)63-31-27-59(28-32-63)85(13,14)15/h25-54H,1-24H3
• InChIKey: PZIFMDFRUOPYLX-UHFFFAOYSA-N
• XLogP: 23.76
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.62
LogP ≤ 5	23.76
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 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 168725451) is 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)c1cc(C(C)C)c(-c2ccc3c(c2)c2cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)ccc2n3-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c(C(C)C)c1.

What is the InChIKey of 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is PZIFMDFRUOPYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H102BN3/c1-49(2)57-39-65(51(5)6)81(66(40-57)52(7)8)55-25-33-75-69(37-55)70-38-56(82-67(53(9)10)41-58(50(3)4)42-68(82)54(11)12)26-34-76(70)91(75)64-47-79-83-80(48-64)92-77-35-29-60(86(16,17)18)43-71(77)72-44-62(88(22,23)24)46-74(84(72)92)89(83)73-45-61(87(19,20)21)30-36-78(73)90(79)63-31-27-59(28-32-63)85(13,14)15/h25-54H,1-24H3.

What are the key properties of 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1212.62 g/mol, XLogP of 23.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 168725451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).