7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C65H65BN2OS — CID 167372060

About 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 167372060) has the molecular formula C65H65BN2OS and a molecular weight of 933.13 g/mol. Its IUPAC name is 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 167372060
• Molecular Formula: C65H65BN2OS
• Molecular Weight: 933.13 g/mol
• Exact Mass: 932.49
• IUPAC Name: 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H65BN2OS/c1-38-30-53-58-54(31-38)68(51-36-48-46(62(5,6)26-28-64(48,9)10)34-44(51)39-18-14-13-15-19-39)52-37-49-47(63(7,8)27-29-65(49,11)12)35-50(52)66(58)60-59(45-32-40(61(2,3)4)22-25-57(45)70-60)67(53)41-23-24-43-42-20-16-17-21-55(42)69-56(43)33-41/h13-25,30-37H,26-29H2,1-12H3
• InChIKey: NKAMUAXHBVKRRK-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.13
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 167372060) is 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)oc1ccccc14)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is NKAMUAXHBVKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65BN2OS/c1-38-30-53-58-54(31-38)68(51-36-48-46(62(5,6)26-28-64(48,9)10)34-44(51)39-18-14-13-15-19-39)52-37-49-47(63(7,8)27-29-65(49,11)12)35-50(52)66(58)60-59(45-32-40(61(2,3)4)22-25-57(45)70-60)67(53)41-23-24-43-42-20-16-17-21-55(42)69-56(43)33-41/h13-25,30-37H,26-29H2,1-12H3.

What are the key properties of 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 933.13 g/mol, XLogP of 16.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-dibenzofuran-3-yl-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167372060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).