16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C88H100BN3 — CID 168725411

About 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 168725411) has the molecular formula C88H100BN3 and a molecular weight of 1210.60 g/mol. Its IUPAC name is 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 168725411
• Molecular Formula: C88H100BN3
• Molecular Weight: 1210.60 g/mol
• Exact Mass: 1209.80
• IUPAC Name: 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• 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)cc4c5cc(C(C)(C)C)ccc5n-3c24)c(C(C)C)c1
• InChI: InChI=1S/C88H100BN3/c1-47(2)55-35-62(49(5)6)80(63(36-55)50(7)8)53-25-29-74-66(33-53)67-34-54(81-64(51(9)10)37-56(48(3)4)38-65(81)52(11)12)26-30-75(67)90(74)61-45-78-82-79(46-61)92-77-32-28-58(86(16,17)18)40-69(77)71-42-60(88(22,23)24)44-73(84(71)92)89(82)72-43-59(87(19,20)21)41-70-68-39-57(85(13,14)15)27-31-76(68)91(78)83(70)72/h25-52H,1-24H3
• InChIKey: SWDGTQKAIAIALG-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.60
LogP ≤ 5	23.39
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 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 168725411) is 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene 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)cc4c5cc(C(C)(C)C)ccc5n-3c24)c(C(C)C)c1.

What is the InChIKey of 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is SWDGTQKAIAIALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100BN3/c1-47(2)55-35-62(49(5)6)80(63(36-55)50(7)8)53-25-29-74-66(33-53)67-34-54(81-64(51(9)10)37-56(48(3)4)38-65(81)52(11)12)26-30-75(67)90(74)61-45-78-82-79(46-61)92-77-32-28-58(86(16,17)18)40-69(77)71-42-60(88(22,23)24)44-73(84(71)92)89(82)72-43-59(87(19,20)21)41-70-68-39-57(85(13,14)15)27-31-76(68)91(78)83(70)72/h25-52H,1-24H3.

What are the key properties of 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1210.60 g/mol, XLogP of 23.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 168725411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).