7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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

C56H59BN2S — CID 164931408

About 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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 164931408) has the molecular formula C56H59BN2S and a molecular weight of 802.98 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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: 164931408
• Molecular Formula: C56H59BN2S
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.45
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccccc1-c1ccccc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C56H59BN2S/c1-34-29-47-50-48(30-34)59(45-20-16-15-19-40(45)39-18-14-13-17-35(39)2)46-33-43-42(55(9,10)27-28-56(43,11)12)32-44(46)57(50)52-51(41-31-37(54(6,7)8)23-26-49(41)60-52)58(47)38-24-21-36(22-25-38)53(3,4)5/h13-26,29-33H,27-28H2,1-12H3
• InChIKey: GFMGNDRVEHFYIM-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.21
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 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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 164931408) is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccccc1-c1ccccc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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 GFMGNDRVEHFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2S/c1-34-29-47-50-48(30-34)59(45-20-16-15-19-40(45)39-18-14-13-17-35(39)2)46-33-43-42(55(9,10)27-28-56(43,11)12)32-44(46)57(50)52-51(41-31-37(54(6,7)8)23-26-49(41)60-52)58(47)38-24-21-36(22-25-38)53(3,4)5/h13-26,29-33H,27-28H2,1-12H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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 802.98 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[2-(2-methylphenyl)phenyl]-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 164931408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).