9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene

C84H78B2N2 — CID 167378452

About 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene

9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene (PubChem CID 167378452) has the molecular formula C84H78B2N2 and a molecular weight of 1137.19 g/mol. Its IUPAC name is 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
• PubChem CID: 167378452
• Molecular Formula: C84H78B2N2
• Molecular Weight: 1137.19 g/mol
• Exact Mass: 1136.64
• IUPAC Name: 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3cc4c(cc3-n3c5ccc(-c6ccccc6)cc5c5c(-c6ccccc6)ccc2c53)B(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccc(-c3ccccc3)c3c5cc(-c6ccccc6)ccc5n-4c23)c(C(C)C)c1
• InChI: InChI=1S/C84H78B2N2/c1-49(2)61-43-65(51(5)6)81(66(44-61)52(7)8)85-71-37-35-63(57-29-21-15-22-30-57)79-69-41-59(55-25-17-13-18-26-55)33-39-75(69)87(83(71)79)77-48-74-78(47-73(77)85)88-76-40-34-60(56-27-19-14-20-28-56)42-70(76)80-64(58-31-23-16-24-32-58)36-38-72(84(80)88)86(74)82-67(53(9)10)45-62(50(3)4)46-68(82)54(11)12/h13-54H,1-12H3
• InChIKey: DGFXDZKAHWUKCB-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.19
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene?

The IUPAC name of 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene (CID 167378452) is 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene.

What is the SMILES notation for 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene?

The canonical SMILES for 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene is CC(C)c1cc(C(C)C)c(B2c3cc4c(cc3-n3c5ccc(-c6ccccc6)cc5c5c(-c6ccccc6)ccc2c53)B(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccc(-c3ccccc3)c3c5cc(-c6ccccc6)ccc5n-4c23)c(C(C)C)c1.

What is the InChIKey of 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene?

The InChIKey is DGFXDZKAHWUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78B2N2/c1-49(2)61-43-65(51(5)6)81(66(44-61)52(7)8)85-71-37-35-63(57-29-21-15-22-30-57)79-69-41-59(55-25-17-13-18-26-55)33-39-75(69)87(83(71)79)77-48-74-78(47-73(77)85)88-76-40-34-60(56-27-19-14-20-28-56)42-70(76)80-64(58-31-23-16-24-32-58)36-38-72(84(80)88)86(74)82-67(53(9)10)45-62(50(3)4)46-68(82)54(11)12/h13-54H,1-12H3.

What are the key properties of 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene?

9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene has a molecular weight of 1137.19 g/mol, XLogP of 18.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene is sourced from PubChem (CID 167378452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).