11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene

C63H77BN2S — CID 167385800

About 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene

11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene (PubChem CID 167385800) has the molecular formula C63H77BN2S and a molecular weight of 905.20 g/mol. Its IUPAC name is 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene.

Molecular Properties

• Compound Name: 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene
• PubChem CID: 167385800
• Molecular Formula: C63H77BN2S
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.59
• IUPAC Name: 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H77BN2S/c1-38-33-50-53-51(34-38)66(48-28-25-42(59(8,9)10)35-44(48)39-19-21-40(22-20-39)57(2,3)4)54-52-55(63(17,18)32-31-62(52,15)16)67-56(54)64(53)47-36-45-46(61(13,14)30-29-60(45,11)12)37-49(47)65(50)43-26-23-41(24-27-43)58(5,6)7/h19-28,33-37H,29-32H2,1-18H3
• InChIKey: JYUUNJBXXZMXEZ-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	16.40
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 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene?

The IUPAC name of 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene (CID 167385800) is 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene.

What is the SMILES notation for 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene?

The canonical SMILES for 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene?

The InChIKey is JYUUNJBXXZMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H77BN2S/c1-38-33-50-53-51(34-38)66(48-28-25-42(59(8,9)10)35-44(48)39-19-21-40(22-20-39)57(2,3)4)54-52-55(63(17,18)32-31-62(52,15)16)67-56(54)64(53)47-36-45-46(61(13,14)30-29-60(45,11)12)37-49(47)65(50)43-26-23-41(24-27-43)58(5,6)7/h19-28,33-37H,29-32H2,1-18H3.

What are the key properties of 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene?

11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene has a molecular weight of 905.20 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-17-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-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),12,14,16(28),18,20(25),26-octaene is sourced from PubChem (CID 167385800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).