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

C63H75BN2S — CID 167384855

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

11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene (PubChem CID 167384855) has the molecular formula C63H75BN2S and a molecular weight of 903.19 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene
• PubChem CID: 167384855
• Molecular Formula: C63H75BN2S
• Molecular Weight: 903.19 g/mol
• Exact Mass: 902.57
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H75BN2S/c1-38-32-50-53-51(33-38)66(48-25-22-40(57(2,3)4)34-42(48)39-20-18-17-19-21-39)54-52-55(63(15,16)31-30-62(52,13)14)67-56(54)64(53)47-36-45-46(61(11,12)29-28-60(45,9)10)37-49(47)65(50)41-23-24-43-44(35-41)59(7,8)27-26-58(43,5)6/h17-25,32-37H,26-31H2,1-16H3
• InChIKey: NGOGFQPVNGMECX-UHFFFAOYSA-N
• XLogP: 16.15
• 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	903.19
LogP ≤ 5	16.15
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-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene (CID 167384855) is 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene.

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

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(sc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

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

The InChIKey is NGOGFQPVNGMECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H75BN2S/c1-38-32-50-53-51(33-38)66(48-25-22-40(57(2,3)4)34-42(48)39-20-18-17-19-21-39)54-52-55(63(15,16)31-30-62(52,13)14)67-56(54)64(53)47-36-45-46(61(11,12)29-28-60(45,9)10)37-49(47)65(50)41-23-24-43-44(35-41)59(7,8)27-26-58(43,5)6/h17-25,32-37H,26-31H2,1-16H3.

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

11-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene has a molecular weight of 903.19 g/mol, XLogP of 16.15, 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-phenylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-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),12,14,16(28),18,20(25),26-octaene is sourced from PubChem (CID 167384855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).